[AMBER] ligand_preparation_general_rule

From: Antonio Amber Carlesso <antonio.amber.carlesso.gmail.com>
Date: Tue, 2 Oct 2018 09:31:14 +0200

Hi all,

I am trying to correctly prepare a couple of ligands using antechamber.



I was already successful in preparing some ligands..

so I am wondering if:

a) I am wrong somewhere in the general protocol

b) If some parameters are really missing..



Any idea?



Thank you!





*Ligand 1 overall procedure*



Antonios-MacBook-Air:RIBO_LIGANDO Antonio$ *antechamber -i
RIBO_monomer_OK.pdb -fi pdb -o RIBO_monomer.mol2 -fo mol2 -c bcc -s 2*



Welcome to antechamber 17.3: molecular input file processor.



acdoctor mode is on: check and diagnosis problems in the input file.

-- Check Format for pdb File --

   Status: pass

-- Check Unusual Elements --

   Status: pass

-- Check Open Valences --

   Status: pass

-- Check Geometry --

      for those bonded

      for those not bonded

   Status: pass

-- Check Weird Bonds --

   Status: pass

-- Check Number of Units --

   Status: pass

acdoctor mode has completed checking the input file.



Running: /Users/Antonio/Desktop/amber18/bin/bondtype -j full -i
ANTECHAMBER_BOND_TYPE.AC0 -o ANTECHAMBER_BOND_TYPE.AC -f ac



Running: /Users/Antonio/Desktop/amber18/bin/atomtype -i ANTECHAMBER_AC.AC0
-o ANTECHAMBER_AC.AC -p gaff

Info: Total number of electrons: 236; net charge: 0



Running: /Users/Antonio/Desktop/amber18/bin/sqm -O -i sqm.in -o sqm.out



Running: /Users/Antonio/Desktop/amber18/bin/am1bcc -i
ANTECHAMBER_AM1BCC_PRE.AC -o ANTECHAMBER_AM1BCC.AC -f ac -p
/Users/Antonio/Desktop/amber18/dat/antechamber/BCCPARM.DAT -s 2 -j 1



Running: /Users/Antonio/Desktop/amber18/bin/atomtype -f ac -p bcc -o
ANTECHAMBER_AM1BCC.AC -i ANTECHAMBER_AM1BCC_PRE.AC



Antonios-MacBook-Air:RIBO_LIGANDO Antonio$ vi sqm.out

Antonios-MacBook-Air:RIBO_LIGANDO Antonio$ *parmchk2 -i RIBO_monomer.mol2
-f mol2 -o RIBO.frcmod*

Antonios-MacBook-Air:RIBO_LIGANDO Antonio$ vi sqm.out

Antonios-MacBook-Air:RIBO_LIGANDO Antonio$ vi RIBO.frcmod

Antonios-MacBook-Air:RIBO_LIGANDO Antonio$ parmchk2 -i RIBO_monomer.mol2 -f
mol2 -o RIBO.frcmod

Antonios-MacBook-Air:RIBO_LIGANDO Antonio$ *cat RIBO.frcmod*

Remark line goes here

MASS



BOND



ANGLE



DIHE



IMPROPER

ca-ca-ca-ha 1.1 180.0 2.0 Using general
improper torsional angle X- X-ca-ha, penalty score= 6.0)

ca-ca-ca-nd 1.1 180.0 2.0 Using the
default value

ca-ca-ca-na 1.1 180.0 2.0 Using the
default value

c3-ca-na-cc 1.1 180.0 2.0 Using the
default value

cc-na-cc-nd 1.1 180.0 2.0 Using the
default value

n -nd-c -o 10.5 180.0 2.0 Using general
improper torsional angle X- X- c- o, penalty score= 6.0)

c -c -n -hn 1.1 180.0 2.0 Using general
improper torsional angle X- X- n-hn, penalty score= 6.0)

cc-n -c -o 10.5 180.0 2.0 Using general
improper torsional angle X- X- c- o, penalty score= 6.0)

c -cc-cc-nd 1.1 180.0 2.0 Using the
default value



NONBON



Antonios-MacBook-Air:RIBO_LIGANDO Antonio$ *tleap -f leaprc.ff14SB*

-I: Adding /Users/Antonio/Desktop/amber18/dat/leap/prep to search path.

-I: Adding /Users/Antonio/Desktop/amber18/dat/leap/lib to search path.

-I: Adding /Users/Antonio/Desktop/amber18/dat/leap/parm to search path.

-I: Adding /Users/Antonio/Desktop/amber18/dat/leap/cmd to search path.

-f: Source leaprc.ff14SB.



Welcome to LEaP!

(no leaprc in search path)

Sourcing: /Users/Antonio/Desktop/amber18/dat/leap/cmd/leaprc.ff14SB

Log file: ./leap.log

Loading parameters: /Users/Antonio/Desktop/amber18/dat/leap/parm/parm10.dat

Reading title:

PARM99 + frcmod.ff99SB + frcmod.parmbsc0 + OL3 for RNA

Loading parameters:
/Users/Antonio/Desktop/amber18/dat/leap/parm/frcmod.ff14SB

Reading force field modification type file (frcmod)

Reading title:

ff14SB protein backbone and sidechain parameters

Loading library: /Users/Antonio/Desktop/amber18/dat/leap/lib/amino12.lib

Loading library: /Users/Antonio/Desktop/amber18/dat/leap/lib/aminoct12.lib

Loading library: /Users/Antonio/Desktop/amber18/dat/leap/lib/aminont12.lib

Loading library: /Users/Antonio/Desktop/amber18/dat/leap/lib/nucleic12.lib

Loading library: /Users/Antonio/Desktop/amber18/dat/leap/lib/atomic_ions.lib

Loading library: /Users/Antonio/Desktop/amber18/dat/leap/lib/solvents.lib

> *UNK = loadmol2 RIBO_monomer.mol2*

Loading Mol2 file: ./RIBO_monomer.mol2

Reading MOLECULE named UNK

> *list*

A A3 A5 ACE AG AL ALA AN


ARG ASH ASN ASP Ag BA BR Be


C C3 C5 CA CALA CARG CASN CASP


CCYS CCYX CD CE CGLN CGLU CGLY
CHCL3BOX

CHID CHIE CHIP CHIS CHYP CILE CL CLEU


CLYS CMET CN CO CPHE CPRO CR CS


CSER CTHR CTRP CTYR CU CU1 CVAL CYM


CYS CYX Ce Cl- Cr DA DA3 DA5


DAN DC DC3 DC4 DC5 DCN DG DG3


DG5 DGN DT DT3 DT5 DTN Dy EU


EU3 Er F FB3 FB3BOX FB4 FB4BOX FE


FE2 G G3 G5 GD3 GLH GLN GLU


GLY GN H3O+ HE+ HG HID HIE HIP


HIS HOH HYP HZ+ Hf ILE IN IOD


K K+ LA LEU LI LU LYN LYS


MEOHBOX MET MG MN NA NALA NARG NASN


NASP NCYS NCYX NGLN NGLU NGLY NH4 NHE


NHID NHIE NHIP NHIS NI NILE NLEU NLYS


NMABOX NME NMET NPHE NPRO NSER NTHR NTRP


NTYR NVAL Na+ Nd OHE OP3 OPC
OPC3BOX

OPCBOX PB PD PHE PL3 POL3BOX PR PRO


PT Pu QSPCFWBOX RB Ra S2P SER SM


SPC SPCBOX SPCFWBOX SPF SPG SR Sm Sn


T2P T4E TB THR TIP3PBOX TIP3PFBOX TIP4PBOX
TIP4PEWBOX

TIP5PBOX TL TP3 TP4 TP5 TPF TRP TYR


Th Tl Tm U U3 U4+ U5 UN


*UNK* V2+ VAL WAT Y YB2 ZN Zr


frcmod14SBparm10

> *check UNK*

Checking 'UNK'....

Checking parameters for unit 'UNK'.

Checking for bond parameters.



Error: Could not find bond parameter for: c3 - ca



Error: Could not find bond parameter for: c3 - hc



Error: Could not find bond parameter for: c3 - hc



Error: Could not find bond parameter for: c3 - hc



Error: Could not find bond parameter for: ca - ca



Error: Could not find bond parameter for: ca - ca



Error: Could not find bond parameter for: ca - ca



Error: Could not find bond parameter for: ca - ha



Error: Could not find bond parameter for: ca - ca



Error: Could not find bond parameter for: ca - nd



Error: Could not find bond parameter for: ca - ca



Error: Could not find bond parameter for: ca - na



Error: Could not find bond parameter for: ca - ca



Error: Could not find bond parameter for: ca - ha



Error: Could not find bond parameter for: ca - c3



Error: Could not find bond parameter for: c3 - hc



Error: Could not find bond parameter for: c3 - hc



Error: Could not find bond parameter for: c3 - hc



Error: Could not find bond parameter for: na - cc



Error: Could not find bond parameter for: na - c3



Error: Could not find bond parameter for: cc - nd



Error: Could not find bond parameter for: cc - cc



Error: Could not find bond parameter for: nd - c



Error: Could not find bond parameter for: c - o



Error: Could not find bond parameter for: c - n



Error: Could not find bond parameter for: n - c



Error: Could not find bond parameter for: n - hn



Error: Could not find bond parameter for: c - o



Error: Could not find bond parameter for: c - cc



Error: Could not find bond parameter for: cc - nd



Error: Could not find bond parameter for: c3 - c3



Error: Could not find bond parameter for: c3 - h1



Error: Could not find bond parameter for: c3 - h1



Error: Could not find bond parameter for: c3 - c3



Error: Could not find bond parameter for: c3 - oh



Error: Could not find bond parameter for: c3 - h1



Error: Could not find bond parameter for: c3 - c3



Error: Could not find bond parameter for: c3 - oh



Error: Could not find bond parameter for: c3 - h1



Error: Could not find bond parameter for: c3 - c3



Error: Could not find bond parameter for: c3 - oh



Error: Could not find bond parameter for: c3 - h1



Error: Could not find bond parameter for: c3 - os



Error: Could not find bond parameter for: c3 - h1



Error: Could not find bond parameter for: c3 - h1



Error: Could not find bond parameter for: os - p5



Error: Could not find bond parameter for: p5 - o



Error: Could not find bond parameter for: p5 - o



Error: Could not find bond parameter for: p5 - o



Error: Could not find bond parameter for: oh - ho



Error: Could not find bond parameter for: oh - ho



Error: Could not find bond parameter for: oh - ho

Checking for angle parameters.



Error: Could not find angle parameter: c3 - ca - ca



Error: Could not find angle parameter: c3 - ca - ca



Error: Could not find angle parameter: ca - c3 - hc



Error: Could not find angle parameter: ca - c3 - hc



Error: Could not find angle parameter: ca - c3 - hc



Error: Could not find angle parameter: ca - ca - ca



Error: Could not find angle parameter: ca - ca - ha



Error: Could not find angle parameter: ca - ca - ca



Error: Could not find angle parameter: ca - ca - c3



Error: Could not find angle parameter: ca - ca - ca



Error: Could not find angle parameter: ca - ca - ca



Error: Could not find angle parameter: ca - ca - nd



Error: Could not find angle parameter: ca - ca - ha



Error: Could not find angle parameter: ca - ca - ca



Error: Could not find angle parameter: ca - ca - na



Error: Could not find angle parameter: ca - nd - cc



Error: Could not find angle parameter: ca - ca - nd



Error: Could not find angle parameter: ca - ca - ca



Error: Could not find angle parameter: ca - ca - ha



Error: Could not find angle parameter: ca - na - cc



Error: Could not find angle parameter: ca - na - c3



Error: Could not find angle parameter: ca - ca - na



Error: Could not find angle parameter: ca - ca - c3



Error: Could not find angle parameter: ca - ca - ha



Error: Could not find angle parameter: ca - c3 - hc



Error: Could not find angle parameter: ca - c3 - hc



Error: Could not find angle parameter: ca - c3 - hc



Error: Could not find angle parameter: na - cc - nd



Error: Could not find angle parameter: na - cc - cc



Error: Could not find angle parameter: na - c3 - c3



Error: Could not find angle parameter: na - c3 - h1



Error: Could not find angle parameter: na - c3 - h1



Error: Could not find angle parameter: cc - na - c3



Error: Could not find angle parameter: cc - nd - c



Error: Could not find angle parameter: cc - cc - c



Error: Could not find angle parameter: cc - cc - nd



Error: Could not find angle parameter: nd - cc - cc



Error: Could not find angle parameter: nd - c - o



Error: Could not find angle parameter: nd - c - n



Error: Could not find angle parameter: c - n - c



Error: Could not find angle parameter: c - n - hn



Error: Could not find angle parameter: o - c - n



Error: Could not find angle parameter: n - c - o



Error: Could not find angle parameter: n - c - cc



Error: Could not find angle parameter: c - n - hn



Error: Could not find angle parameter: c - cc - nd



Error: Could not find angle parameter: o - c - cc



Error: Could not find angle parameter: c3 - c3 - c3



Error: Could not find angle parameter: c3 - c3 - oh



Error: Could not find angle parameter: c3 - c3 - h1



Error: Could not find angle parameter: c3 - c3 - h1



Error: Could not find angle parameter: c3 - c3 - h1



Error: Could not find angle parameter: c3 - c3 - c3



Error: Could not find angle parameter: c3 - c3 - oh



Error: Could not find angle parameter: c3 - c3 - h1



Error: Could not find angle parameter: c3 - oh - ho



Error: Could not find angle parameter: c3 - c3 - oh



Error: Could not find angle parameter: c3 - c3 - h1



Error: Could not find angle parameter: c3 - c3 - c3



Error: Could not find angle parameter: c3 - c3 - oh



Error: Could not find angle parameter: c3 - c3 - h1



Error: Could not find angle parameter: c3 - oh - ho



Error: Could not find angle parameter: c3 - c3 - oh



Error: Could not find angle parameter: c3 - c3 - h1



Error: Could not find angle parameter: c3 - c3 - os



Error: Could not find angle parameter: c3 - c3 - h1



Error: Could not find angle parameter: c3 - c3 - h1



Error: Could not find angle parameter: c3 - oh - ho



Error: Could not find angle parameter: c3 - c3 - oh



Error: Could not find angle parameter: c3 - c3 - h1



Error: Could not find angle parameter: c3 - os - p5



Error: Could not find angle parameter: os - c3 - h1



Error: Could not find angle parameter: os - c3 - h1



Error: Could not find angle parameter: os - p5 - o



Error: Could not find angle parameter: os - p5 - o



Error: Could not find angle parameter: os - p5 - o



Error: Could not find angle parameter: o - p5 - o



Error: Could not find angle parameter: o - p5 - o



Error: Could not find angle parameter: oh - c3 - h1



Error: Could not find angle parameter: oh - c3 - h1



Error: Could not find angle parameter: oh - c3 - h1



Error: Could not find angle parameter: o - p5 - o



Error: Could not find angle parameter: hc - c3 - hc



Error: Could not find angle parameter: hc - c3 - hc



Error: Could not find angle parameter: hc - c3 - hc



Error: Could not find angle parameter: hc - c3 - hc



Error: Could not find angle parameter: hc - c3 - hc



Error: Could not find angle parameter: hc - c3 - hc



Error: Could not find angle parameter: h1 - c3 - h1



Error: Could not find angle parameter: h1 - c3 - h1



Warning: There are missing parameters.

Unit is OK.

> *loadamberparams RIBO.frcmod*

Loading parameters: ./RIBO.frcmod

Reading force field modification type file (frcmod)

Reading title:

Remark line goes here

> check UNK

Checking 'UNK'....

Checking parameters for unit 'UNK'.

Checking for bond parameters.



Error: Could not find bond parameter for: c3 - ca



Error: Could not find bond parameter for: c3 - hc



Error: Could not find bond parameter for: c3 - hc



Error: Could not find bond parameter for: c3 - hc



Error: Could not find bond parameter for: ca - ca



Error: Could not find bond parameter for: ca - ca



Error: Could not find bond parameter for: ca - ca



Error: Could not find bond parameter for: ca - ha



Error: Could not find bond parameter for: ca - ca



Error: Could not find bond parameter for: ca - nd



Error: Could not find bond parameter for: ca - ca



Error: Could not find bond parameter for: ca - na



Error: Could not find bond parameter for: ca - ca



Error: Could not find bond parameter for: ca - ha



Error: Could not find bond parameter for: ca - c3



Error: Could not find bond parameter for: c3 - hc



Error: Could not find bond parameter for: c3 - hc



Error: Could not find bond parameter for: c3 - hc



Error: Could not find bond parameter for: na - cc



Error: Could not find bond parameter for: na - c3



Error: Could not find bond parameter for: cc - nd



Error: Could not find bond parameter for: cc - cc



Error: Could not find bond parameter for: nd - c



Error: Could not find bond parameter for: c - o



Error: Could not find bond parameter for: c - n



Error: Could not find bond parameter for: n - c



Error: Could not find bond parameter for: n - hn



Error: Could not find bond parameter for: c - o



Error: Could not find bond parameter for: c - cc



Error: Could not find bond parameter for: cc - nd



Error: Could not find bond parameter for: c3 - c3



Error: Could not find bond parameter for: c3 - h1



Error: Could not find bond parameter for: c3 - h1



Error: Could not find bond parameter for: c3 - c3



Error: Could not find bond parameter for: c3 - oh



Error: Could not find bond parameter for: c3 - h1



Error: Could not find bond parameter for: c3 - c3



Error: Could not find bond parameter for: c3 - oh



Error: Could not find bond parameter for: c3 - h1



Error: Could not find bond parameter for: c3 - c3



Error: Could not find bond parameter for: c3 - oh



Error: Could not find bond parameter for: c3 - h1



Error: Could not find bond parameter for: c3 - os



Error: Could not find bond parameter for: c3 - h1



Error: Could not find bond parameter for: c3 - h1



Error: Could not find bond parameter for: os - p5



Error: Could not find bond parameter for: p5 - o



Error: Could not find bond parameter for: p5 - o



Error: Could not find bond parameter for: p5 - o



Error: Could not find bond parameter for: oh - ho



Error: Could not find bond parameter for: oh - ho



Error: Could not find bond parameter for: oh - ho

Checking for angle parameters.



Error: Could not find angle parameter: c3 - ca - ca



Error: Could not find angle parameter: c3 - ca - ca



Error: Could not find angle parameter: ca - c3 - hc



Error: Could not find angle parameter: ca - c3 - hc



Error: Could not find angle parameter: ca - c3 - hc



Error: Could not find angle parameter: ca - ca - ca



Error: Could not find angle parameter: ca - ca - ha



Error: Could not find angle parameter: ca - ca - ca



Error: Could not find angle parameter: ca - ca - c3



Error: Could not find angle parameter: ca - ca - ca



Error: Could not find angle parameter: ca - ca - ca



Error: Could not find angle parameter: ca - ca - nd



Error: Could not find angle parameter: ca - ca - ha



Error: Could not find angle parameter: ca - ca - ca



Error: Could not find angle parameter: ca - ca - na



Error: Could not find angle parameter: ca - nd - cc



Error: Could not find angle parameter: ca - ca - nd



Error: Could not find angle parameter: ca - ca - ca



Error: Could not find angle parameter: ca - ca - ha



Error: Could not find angle parameter: ca - na - cc



Error: Could not find angle parameter: ca - na - c3



Error: Could not find angle parameter: ca - ca - na



Error: Could not find angle parameter: ca - ca - c3



Error: Could not find angle parameter: ca - ca - ha



Error: Could not find angle parameter: ca - c3 - hc



Error: Could not find angle parameter: ca - c3 - hc



Error: Could not find angle parameter: ca - c3 - hc



Error: Could not find angle parameter: na - cc - nd



Error: Could not find angle parameter: na - cc - cc



Error: Could not find angle parameter: na - c3 - c3



Error: Could not find angle parameter: na - c3 - h1



Error: Could not find angle parameter: na - c3 - h1



Error: Could not find angle parameter: cc - na - c3



Error: Could not find angle parameter: cc - nd - c



Error: Could not find angle parameter: cc - cc - c



Error: Could not find angle parameter: cc - cc - nd



Error: Could not find angle parameter: nd - cc - cc



Error: Could not find angle parameter: nd - c - o



Error: Could not find angle parameter: nd - c - n



Error: Could not find angle parameter: c - n - c



Error: Could not find angle parameter: c - n - hn



Error: Could not find angle parameter: o - c - n



Error: Could not find angle parameter: n - c - o



Error: Could not find angle parameter: n - c - cc



Error: Could not find angle parameter: c - n - hn



Error: Could not find angle parameter: c - cc - nd



Error: Could not find angle parameter: o - c - cc



Error: Could not find angle parameter: c3 - c3 - c3



Error: Could not find angle parameter: c3 - c3 - oh



Error: Could not find angle parameter: c3 - c3 - h1



Error: Could not find angle parameter: c3 - c3 - h1



Error: Could not find angle parameter: c3 - c3 - h1



Error: Could not find angle parameter: c3 - c3 - c3



Error: Could not find angle parameter: c3 - c3 - oh



Error: Could not find angle parameter: c3 - c3 - h1



Error: Could not find angle parameter: c3 - oh - ho



Error: Could not find angle parameter: c3 - c3 - oh



Error: Could not find angle parameter: c3 - c3 - h1



Error: Could not find angle parameter: c3 - c3 - c3



Error: Could not find angle parameter: c3 - c3 - oh



Error: Could not find angle parameter: c3 - c3 - h1



Error: Could not find angle parameter: c3 - oh - ho



Error: Could not find angle parameter: c3 - c3 - oh



Error: Could not find angle parameter: c3 - c3 - h1



Error: Could not find angle parameter: c3 - c3 - os



Error: Could not find angle parameter: c3 - c3 - h1



Error: Could not find angle parameter: c3 - c3 - h1



Error: Could not find angle parameter: c3 - oh - ho



Error: Could not find angle parameter: c3 - c3 - oh



Error: Could not find angle parameter: c3 - c3 - h1



Error: Could not find angle parameter: c3 - os - p5



Error: Could not find angle parameter: os - c3 - h1



Error: Could not find angle parameter: os - c3 - h1



Error: Could not find angle parameter: os - p5 - o



Error: Could not find angle parameter: os - p5 - o



Error: Could not find angle parameter: os - p5 - o



Error: Could not find angle parameter: o - p5 - o



Error: Could not find angle parameter: o - p5 - o



Error: Could not find angle parameter: oh - c3 - h1



Error: Could not find angle parameter: oh - c3 - h1



Error: Could not find angle parameter: oh - c3 - h1



Error: Could not find angle parameter: o - p5 - o



Error: Could not find angle parameter: hc - c3 - hc



Error: Could not find angle parameter: hc - c3 - hc



Error: Could not find angle parameter: hc - c3 - hc



Error: Could not find angle parameter: hc - c3 - hc



Error: Could not find angle parameter: hc - c3 - hc



Error: Could not find angle parameter: hc - c3 - hc



Error: Could not find angle parameter: h1 - c3 - h1



Error: Could not find angle parameter: h1 - c3 - h1



Warning: There are missing parameters.

Unit is OK.





*Ligand 2*



Antonios-MacBook-Air:kira_try Antonio$ *antechamber -i CRYSTAL_kira_A.pdb
-fi pdb -o KIRA.mol2 -fo mol2 -c bcc -s 2*



Welcome to antechamber 17.3: molecular input file processor.



acdoctor mode is on: check and diagnosis problems in the input file.

-- Check Format for pdb File --

   Status: pass

-- Check Unusual Elements --

   Status: pass

-- Check Open Valences --

   Status: pass

-- Check Geometry --

      for those bonded

      for those not bonded

   Status: pass

-- Check Weird Bonds --

   Status: pass

-- Check Number of Units --

   Status: pass

acdoctor mode has completed checking the input file.



Running: /Users/Antonio/Desktop/amber18/bin/bondtype -j full -i
ANTECHAMBER_BOND_TYPE.AC0 -o ANTECHAMBER_BOND_TYPE.AC -f ac



Running: /Users/Antonio/Desktop/amber18/bin/atomtype -i ANTECHAMBER_AC.AC0
-o ANTECHAMBER_AC.AC -p gaff

Info: Total number of electrons: 323; net charge: 0

Info: The number of electrons is odd (323).

      Please check the total charge (-nc flag) and spin multiplicity (-m
flag).



Running: /Users/Antonio/Desktop/amber18/bin/sqm -O -i sqm.in -o sqm.out

/Users/Antonio/Desktop/amber18/bin/to_be_dispatched/antechamber: Fatal
Error!

Cannot properly run "/Users/Antonio/Desktop/amber18/bin/sqm -O -i sqm.in -o
sqm.out".

Antonios-MacBook-Air:kira_try Antonio$ *antechamber -i CRYSTAL_kira_A.pdb
-fi pdb -o KIRA.mol2 -fo mol2 -c bcc -s 2 -nc 1*



Welcome to antechamber 17.3: molecular input file processor.



acdoctor mode is on: check and diagnosis problems in the input file.

-- Check Format for pdb File --

   Status: pass

-- Check Unusual Elements --

   Status: pass

-- Check Open Valences --

   Status: pass

-- Check Geometry --

      for those bonded

      for those not bonded

   Status: pass

-- Check Weird Bonds --

   Status: pass

-- Check Number of Units --

   Status: pass

acdoctor mode has completed checking the input file.



Running: /Users/Antonio/Desktop/amber18/bin/bondtype -j full -i
ANTECHAMBER_BOND_TYPE.AC0 -o ANTECHAMBER_BOND_TYPE.AC -f ac



Running: /Users/Antonio/Desktop/amber18/bin/atomtype -i ANTECHAMBER_AC.AC0
-o ANTECHAMBER_AC.AC -p gaff

Info: Total number of electrons: 322; net charge: 1



Running: /Users/Antonio/Desktop/amber18/bin/sqm -O -i sqm.in -o sqm.out



Running: /Users/Antonio/Desktop/amber18/bin/am1bcc -i
ANTECHAMBER_AM1BCC_PRE.AC -o ANTECHAMBER_AM1BCC.AC -f ac -p
/Users/Antonio/Desktop/amber18/dat/antechamber/BCCPARM.DAT -s 2 -j 1



Running: /Users/Antonio/Desktop/amber18/bin/atomtype -f ac -p bcc -o
ANTECHAMBER_AM1BCC.AC -i ANTECHAMBER_AM1BCC_PRE.AC



Antonios-MacBook-Air:kira_try Antonio$ vi sqm.out

Antonios-MacBook-Air:kira_try Antonio$ parmchk2

ANTECHAMBER_AC.AC ANTECHAMBER_AM1BCC_PRE.AC ATOMTYPE.INF
      sqm.in

ANTECHAMBER_AC.AC0 ANTECHAMBER_BOND_TYPE.AC CRYSTAL_kira_A.pdb
      sqm.out

ANTECHAMBER_AM1BCC.AC ANTECHAMBER_BOND_TYPE.AC0 KIRA.mol2
      sqm.pdb

Antonios-MacBook-Air:kira_try Antonio$ *parmchk2 -i KIRA.mol2 -f mol2 -o
kira.frcmod*

Antonios-MacBook-Air:kira_try Antonio$ vi kira.frcmod

Antonios-MacBook-Air:kira_try Antonio$ cat kira.frcmod

Remark line goes here

MASS



BOND



ANGLE



DIHE

ca-cp-nb-ca 2 9.600 180.000 2.000 same as X
-ca-nb-X , penalty score=418.5

cp-cp-nb-ca 2 9.600 180.000 2.000 same as X
-ca-nb-X , penalty score=418.5



IMPROPER

c3-ca-nh-hn 1.1 180.0 2.0 Same as X -X
-na-hn, penalty score= 41.2 (use general term))

nb-nb-ca-nh 10.5 180.0 2.0 Same as X
-n2-ca-n2, penalty score= 48.6 (use general term))

ca-h4-ca-nb 1.1 180.0 2.0 Same as X -X
-ca-ha, penalty score= 44.3 (use general term))

ca-cp-ca-ha 1.1 180.0 2.0 Using general
improper torsional angle X- X-ca-ha, penalty score= 6.0)

ca-cp-cp-nb 1.1 180.0 2.0 Using the
default value

ca-ca-cp-cp 1.1 180.0 2.0 Same as
c2-ca-ca-ca, penalty score=309.7)

ca-ca-ca-ha 1.1 180.0 2.0 Using general
improper torsional angle X- X-ca-ha, penalty score= 6.0)

cp-nb-ca-os 1.1 180.0 2.0 Using the
default value

ca-ca-ca-os 1.1 180.0 2.0 Using the
default value

ca-ca-ca-ca 1.1 180.0 2.0 Same as
c2-ca-ca-ca, penalty score= 31.1)

ca-ca-ca-nh 1.1 180.0 2.0 Using the
default value

ca-hn-nh-sy 1.1 180.0 2.0 Same as X -X
-na-hn, penalty score= 41.2 (use general term))

ca-ca-ca-sy 1.1 180.0 2.0 Using the
default value



NONBON

Antonios-MacBook-Air:kira_try Antonio$ *tleap -f leaprc.ff14SB*

-I: Adding /Users/Antonio/Desktop/amber18/dat/leap/prep to search path.

-I: Adding /Users/Antonio/Desktop/amber18/dat/leap/lib to search path.

-I: Adding /Users/Antonio/Desktop/amber18/dat/leap/parm to search path.

-I: Adding /Users/Antonio/Desktop/amber18/dat/leap/cmd to search path.

-f: Source leaprc.ff14SB.



Welcome to LEaP!

(no leaprc in search path)

Sourcing: /Users/Antonio/Desktop/amber18/dat/leap/cmd/leaprc.ff14SB

Log file: ./leap.log

Loading parameters: /Users/Antonio/Desktop/amber18/dat/leap/parm/parm10.dat

Reading title:

PARM99 + frcmod.ff99SB + frcmod.parmbsc0 + OL3 for RNA

Loading parameters:
/Users/Antonio/Desktop/amber18/dat/leap/parm/frcmod.ff14SB

Reading force field modification type file (frcmod)

Reading title:

ff14SB protein backbone and sidechain parameters

Loading library: /Users/Antonio/Desktop/amber18/dat/leap/lib/amino12.lib

Loading library: /Users/Antonio/Desktop/amber18/dat/leap/lib/aminoct12.lib

Loading library: /Users/Antonio/Desktop/amber18/dat/leap/lib/aminont12.lib

Loading library: /Users/Antonio/Desktop/amber18/dat/leap/lib/nucleic12.lib

Loading library: /Users/Antonio/Desktop/amber18/dat/leap/lib/atomic_ions.lib

Loading library: /Users/Antonio/Desktop/amber18/dat/leap/lib/solvents.lib

> 3E4 = loadmol2 kira.mol2



Error: Error from the parser: syntax error



> 3E4 = loadmol2 KIRA.mol2



Error: Error from the parser: syntax error



> *A1001 = loadmol2 KIRA.mol2*

Loading Mol2 file: ./KIRA.mol2

Reading MOLECULE named 3E4

> list

A *A1001* A3 A5 ACE AG AL
ALA

AN ARG ASH ASN ASP Ag BA BR


Be C C3 C5 CA CALA CARG CASN


CASP CCYS CCYX CD CE CGLN CGLU CGLY


CHCL3BOX CHID CHIE CHIP CHIS CHYP CILE CL


CLEU CLYS CMET CN CO CPHE CPRO CR


CS CSER CTHR CTRP CTYR CU CU1 CVAL


CYM CYS CYX Ce Cl- Cr DA DA3


DA5 DAN DC DC3 DC4 DC5 DCN DG


DG3 DG5 DGN DT DT3 DT5 DTN Dy


EU EU3 Er F FB3 FB3BOX FB4
FB4BOX

FE FE2 G G3 G5 GD3 GLH GLN


GLU GLY GN H3O+ HE+ HG HID HIE


HIP HIS HOH HYP HZ+ Hf ILE IN


IOD K K+ LA LEU LI LU LYN


LYS MEOHBOX MET MG MN NA NALA NARG


NASN NASP NCYS NCYX NGLN NGLU NGLY NH4


NHE NHID NHIE NHIP NHIS NI NILE NLEU


NLYS NMABOX NME NMET NPHE NPRO NSER NTHR


NTRP NTYR NVAL Na+ Nd OHE OP3 OPC


OPC3BOX OPCBOX PB PD PHE PL3 POL3BOX PR


PRO PT Pu QSPCFWBOX RB Ra S2P SER


SM SPC SPCBOX SPCFWBOX SPF SPG SR Sm


Sn T2P T4E TB THR TIP3PBOX TIP3PFBOX
TIP4PBOX

TIP4PEWBOXTIP5PBOX TL TP3 TP4 TP5 TPF TRP


TYR Th Tl Tm U U3 U4+ U5


UN V2+ VAL WAT Y YB2 ZN Zr


frcmod14SBparm10

> check 1001



Error: check: Argument #1 is type Double must be of type: [unit molecule
residue atom]

usage: check <unit> [parmset]

> *check A1001*

Checking 'A1001'....



Warning: The unperturbed charge of the unit (1.004000) is not zero.

Checking parameters for unit 'A1001'.

Checking for bond parameters.



Error: Could not find bond parameter for: c3 - c3



Error: Could not find bond parameter for: c3 - c3



Error: Could not find bond parameter for: c3 - hc



Error: Could not find bond parameter for: c3 - hc



Error: Could not find bond parameter for: c3 - c3



Error: Could not find bond parameter for: c3 - hc



Error: Could not find bond parameter for: c3 - hc



Error: Could not find bond parameter for: c3 - n4



Error: Could not find bond parameter for: c3 - c3



Error: Could not find bond parameter for: c3 - hx



Error: Could not find bond parameter for: n4 - hn



Error: Could not find bond parameter for: n4 - hn



Error: Could not find bond parameter for: n4 - hn



Error: Could not find bond parameter for: c3 - c3



Error: Could not find bond parameter for: c3 - hc



Error: Could not find bond parameter for: c3 - hc



Error: Could not find bond parameter for: c3 - c3



Error: Could not find bond parameter for: c3 - hc



Error: Could not find bond parameter for: c3 - hc



Error: Could not find bond parameter for: c3 - nh



Error: Could not find bond parameter for: c3 - h1



Error: Could not find bond parameter for: nh - ca



Error: Could not find bond parameter for: nh - hn



Error: Could not find bond parameter for: ca - nb



Error: Could not find bond parameter for: ca - nb



Error: Could not find bond parameter for: nb - cp



Error: Could not find bond parameter for: nb - ca



Error: Could not find bond parameter for: ca - ca



Error: Could not find bond parameter for: ca - h4



Error: Could not find bond parameter for: ca - cp



Error: Could not find bond parameter for: ca - ha



Error: Could not find bond parameter for: cp - cp



Error: Could not find bond parameter for: cp - ca



Error: Could not find bond parameter for: cp - ca



Error: Could not find bond parameter for: ca - ca



Error: Could not find bond parameter for: ca - ha



Error: Could not find bond parameter for: ca - ca



Error: Could not find bond parameter for: ca - ha



Error: Could not find bond parameter for: ca - nb



Error: Could not find bond parameter for: ca - h4



Error: Could not find bond parameter for: nb - ca



Error: Could not find bond parameter for: ca - os



Error: Could not find bond parameter for: os - ca



Error: Could not find bond parameter for: ca - ca



Error: Could not find bond parameter for: ca - ca



Error: Could not find bond parameter for: ca - c3



Error: Could not find bond parameter for: ca - ca



Error: Could not find bond parameter for: c3 - hc



Error: Could not find bond parameter for: c3 - hc



Error: Could not find bond parameter for: c3 - hc



Error: Could not find bond parameter for: ca - ca



Error: Could not find bond parameter for: ca - ha



Error: Could not find bond parameter for: ca - ca



Error: Could not find bond parameter for: ca - ca



Error: Could not find bond parameter for: ca - ca



Error: Could not find bond parameter for: ca - ha



Error: Could not find bond parameter for: ca - ca



Error: Could not find bond parameter for: ca - ha



Error: Could not find bond parameter for: ca - ca



Error: Could not find bond parameter for: ca - ha



Error: Could not find bond parameter for: ca - ca



Error: Could not find bond parameter for: ca - ha



Error: Could not find bond parameter for: ca - ca



Error: Could not find bond parameter for: ca - nh



Error: Could not find bond parameter for: nh - sy



Error: Could not find bond parameter for: nh - hn



Error: Could not find bond parameter for: sy - o



Error: Could not find bond parameter for: sy - o



Error: Could not find bond parameter for: sy - ca



Error: Could not find bond parameter for: ca - ca



Error: Could not find bond parameter for: ca - ca



Error: Could not find bond parameter for: ca - ca



Error: Could not find bond parameter for: ca - ha



Error: Could not find bond parameter for: ca - ca



Error: Could not find bond parameter for: ca - ha



Error: Could not find bond parameter for: ca - ca



Error: Could not find bond parameter for: ca - ha



Error: Could not find bond parameter for: ca - ca



Error: Could not find bond parameter for: ca - ha



Error: Could not find bond parameter for: ca - cl

Checking for angle parameters.



Error: Could not find angle parameter: c3 - c3 - c3



Error: Could not find angle parameter: c3 - c3 - hc



Error: Could not find angle parameter: c3 - c3 - hc



Error: Could not find angle parameter: c3 - c3 - c3



Error: Could not find angle parameter: c3 - c3 - nh



Error: Could not find angle parameter: c3 - c3 - h1



Error: Could not find angle parameter: c3 - c3 - c3



Error: Could not find angle parameter: c3 - c3 - hc



Error: Could not find angle parameter: c3 - c3 - hc



Error: Could not find angle parameter: c3 - c3 - n4



Error: Could not find angle parameter: c3 - c3 - c3



Error: Could not find angle parameter: c3 - c3 - hx



Error: Could not find angle parameter: c3 - c3 - hc



Error: Could not find angle parameter: c3 - c3 - hc



Error: Could not find angle parameter: c3 - n4 - hn



Error: Could not find angle parameter: c3 - n4 - hn



Error: Could not find angle parameter: c3 - n4 - hn



Error: Could not find angle parameter: c3 - c3 - c3



Error: Could not find angle parameter: c3 - c3 - hc



Error: Could not find angle parameter: c3 - c3 - hc



Error: Could not find angle parameter: n4 - c3 - c3



Error: Could not find angle parameter: n4 - c3 - hx



Error: Could not find angle parameter: c3 - c3 - hx



Error: Could not find angle parameter: c3 - c3 - c3



Error: Could not find angle parameter: c3 - c3 - hc



Error: Could not find angle parameter: c3 - c3 - hc



Error: Could not find angle parameter: c3 - c3 - hc



Error: Could not find angle parameter: c3 - c3 - hc



Error: Could not find angle parameter: c3 - c3 - nh



Error: Could not find angle parameter: c3 - c3 - h1



Error: Could not find angle parameter: c3 - c3 - hc



Error: Could not find angle parameter: c3 - c3 - hc



Error: Could not find angle parameter: c3 - c3 - hc



Error: Could not find angle parameter: c3 - c3 - hc



Error: Could not find angle parameter: c3 - nh - ca



Error: Could not find angle parameter: c3 - nh - hn



Error: Could not find angle parameter: nh - c3 - h1



Error: Could not find angle parameter: nh - ca - nb



Error: Could not find angle parameter: nh - ca - nb



Error: Could not find angle parameter: ca - nh - hn



Error: Could not find angle parameter: ca - nb - cp



Error: Could not find angle parameter: ca - nb - ca



Error: Could not find angle parameter: nb - ca - nb



Error: Could not find angle parameter: nb - cp - ca



Error: Could not find angle parameter: nb - cp - cp



Error: Could not find angle parameter: nb - ca - ca



Error: Could not find angle parameter: nb - ca - h4



Error: Could not find angle parameter: ca - ca - cp



Error: Could not find angle parameter: ca - ca - ha



Error: Could not find angle parameter: ca - ca - h4



Error: Could not find angle parameter: ca - cp - cp



Error: Could not find angle parameter: cp - ca - ha



Error: Could not find angle parameter: cp - cp - ca



Error: Could not find angle parameter: cp - cp - ca



Error: Could not find angle parameter: cp - ca - ca



Error: Could not find angle parameter: cp - ca - ha



Error: Could not find angle parameter: cp - ca - nb



Error: Could not find angle parameter: cp - ca - os



Error: Could not find angle parameter: ca - cp - ca



Error: Could not find angle parameter: ca - ca - ca



Error: Could not find angle parameter: ca - ca - ha



Error: Could not find angle parameter: ca - ca - ha



Error: Could not find angle parameter: ca - ca - nb



Error: Could not find angle parameter: ca - ca - h4



Error: Could not find angle parameter: ca - ca - ha



Error: Could not find angle parameter: ca - nb - ca



Error: Could not find angle parameter: nb - ca - h4



Error: Could not find angle parameter: nb - ca - os



Error: Could not find angle parameter: ca - os - ca



Error: Could not find angle parameter: os - ca - ca



Error: Could not find angle parameter: os - ca - ca



Error: Could not find angle parameter: ca - ca - c3



Error: Could not find angle parameter: ca - ca - ca



Error: Could not find angle parameter: ca - ca - ca



Error: Could not find angle parameter: ca - ca - ca



Error: Could not find angle parameter: ca - ca - ca



Error: Could not find angle parameter: ca - c3 - hc



Error: Could not find angle parameter: ca - c3 - hc



Error: Could not find angle parameter: ca - c3 - hc



Error: Could not find angle parameter: ca - ca - ca



Error: Could not find angle parameter: ca - ca - ha



Error: Could not find angle parameter: c3 - ca - ca



Error: Could not find angle parameter: ca - ca - ca



Error: Could not find angle parameter: ca - ca - nh



Error: Could not find angle parameter: ca - ca - ca



Error: Could not find angle parameter: ca - ca - ha



Error: Could not find angle parameter: ca - ca - ca



Error: Could not find angle parameter: ca - ca - ca



Error: Could not find angle parameter: ca - ca - ca



Error: Could not find angle parameter: ca - ca - ca



Error: Could not find angle parameter: ca - ca - ha



Error: Could not find angle parameter: ca - ca - ha



Error: Could not find angle parameter: ca - ca - ca



Error: Could not find angle parameter: ca - ca - ha



Error: Could not find angle parameter: ca - ca - ha



Error: Could not find angle parameter: ca - ca - ca



Error: Could not find angle parameter: ca - ca - ha



Error: Could not find angle parameter: ca - ca - ha



Error: Could not find angle parameter: ca - ca - ca



Error: Could not find angle parameter: ca - ca - ha



Error: Could not find angle parameter: ca - ca - nh



Error: Could not find angle parameter: ca - ca - ha



Error: Could not find angle parameter: ca - nh - sy



Error: Could not find angle parameter: ca - nh - hn



Error: Could not find angle parameter: nh - sy - o



Error: Could not find angle parameter: nh - sy - o



Error: Could not find angle parameter: nh - sy - ca



Error: Could not find angle parameter: sy - nh - hn



Error: Could not find angle parameter: sy - ca - ca



Error: Could not find angle parameter: sy - ca - ca



Error: Could not find angle parameter: o - sy - o



Error: Could not find angle parameter: o - sy - ca



Error: Could not find angle parameter: o - sy - ca



Error: Could not find angle parameter: ca - ca - ca



Error: Could not find angle parameter: ca - ca - ha



Error: Could not find angle parameter: ca - ca - ca



Error: Could not find angle parameter: ca - ca - cl



Error: Could not find angle parameter: ca - ca - ca



Error: Could not find angle parameter: ca - ca - ca



Error: Could not find angle parameter: ca - ca - ha



Error: Could not find angle parameter: ca - ca - ha



Error: Could not find angle parameter: ca - ca - ca



Error: Could not find angle parameter: ca - ca - ha



Error: Could not find angle parameter: ca - ca - ha



Error: Could not find angle parameter: ca - ca - ca



Error: Could not find angle parameter: ca - ca - ha



Error: Could not find angle parameter: ca - ca - ha



Error: Could not find angle parameter: ca - ca - cl



Error: Could not find angle parameter: ca - ca - ha



Error: Could not find angle parameter: hc - c3 - hc



Error: Could not find angle parameter: hc - c3 - hc



Error: Could not find angle parameter: hn - n4 - hn



Error: Could not find angle parameter: hn - n4 - hn



Error: Could not find angle parameter: hn - n4 - hn



Error: Could not find angle parameter: hc - c3 - hc



Error: Could not find angle parameter: hc - c3 - hc



Error: Could not find angle parameter: hc - c3 - hc



Error: Could not find angle parameter: hc - c3 - hc



Error: Could not find angle parameter: hc - c3 - hc



Warning: There are missing parameters.

check: Warnings: 1

Unit is OK.

> *loadamberparams kira.frcmod*

Loading parameters: ./kira.frcmod

Reading force field modification type file (frcmod)

Reading title:

Remark line goes here

> check A1101



Error: check: Argument #1 is type String must be of type: [unit molecule
residue atom]

usage: check <unit> [parmset]

> *check A1001*

Checking 'A1001'....



Warning: The unperturbed charge of the unit (1.004000) is not zero.

Checking parameters for unit 'A1001'.

Checking for bond parameters.



Error: Could not find bond parameter for: c3 - c3



Error: Could not find bond parameter for: c3 - c3



Error: Could not find bond parameter for: c3 - hc



Error: Could not find bond parameter for: c3 - hc



Error: Could not find bond parameter for: c3 - c3



Error: Could not find bond parameter for: c3 - hc



Error: Could not find bond parameter for: c3 - hc



Error: Could not find bond parameter for: c3 - n4



Error: Could not find bond parameter for: c3 - c3



Error: Could not find bond parameter for: c3 - hx



Error: Could not find bond parameter for: n4 - hn



Error: Could not find bond parameter for: n4 - hn



Error: Could not find bond parameter for: n4 - hn



Error: Could not find bond parameter for: c3 - c3



Error: Could not find bond parameter for: c3 - hc



Error: Could not find bond parameter for: c3 - hc



Error: Could not find bond parameter for: c3 - c3



Error: Could not find bond parameter for: c3 - hc



Error: Could not find bond parameter for: c3 - hc



Error: Could not find bond parameter for: c3 - nh



Error: Could not find bond parameter for: c3 - h1



Error: Could not find bond parameter for: nh - ca



Error: Could not find bond parameter for: nh - hn



Error: Could not find bond parameter for: ca - nb



Error: Could not find bond parameter for: ca - nb



Error: Could not find bond parameter for: nb - cp



Error: Could not find bond parameter for: nb - ca



Error: Could not find bond parameter for: ca - ca



Error: Could not find bond parameter for: ca - h4



Error: Could not find bond parameter for: ca - cp



Error: Could not find bond parameter for: ca - ha



Error: Could not find bond parameter for: cp - cp



Error: Could not find bond parameter for: cp - ca



Error: Could not find bond parameter for: cp - ca



Error: Could not find bond parameter for: ca - ca



Error: Could not find bond parameter for: ca - ha



Error: Could not find bond parameter for: ca - ca



Error: Could not find bond parameter for: ca - ha



Error: Could not find bond parameter for: ca - nb



Error: Could not find bond parameter for: ca - h4



Error: Could not find bond parameter for: nb - ca



Error: Could not find bond parameter for: ca - os



Error: Could not find bond parameter for: os - ca



Error: Could not find bond parameter for: ca - ca



Error: Could not find bond parameter for: ca - ca



Error: Could not find bond parameter for: ca - c3



Error: Could not find bond parameter for: ca - ca



Error: Could not find bond parameter for: c3 - hc



Error: Could not find bond parameter for: c3 - hc



Error: Could not find bond parameter for: c3 - hc



Error: Could not find bond parameter for: ca - ca



Error: Could not find bond parameter for: ca - ha



Error: Could not find bond parameter for: ca - ca



Error: Could not find bond parameter for: ca - ca



Error: Could not find bond parameter for: ca - ca



Error: Could not find bond parameter for: ca - ha



Error: Could not find bond parameter for: ca - ca



Error: Could not find bond parameter for: ca - ha



Error: Could not find bond parameter for: ca - ca



Error: Could not find bond parameter for: ca - ha



Error: Could not find bond parameter for: ca - ca



Error: Could not find bond parameter for: ca - ha



Error: Could not find bond parameter for: ca - ca



Error: Could not find bond parameter for: ca - nh



Error: Could not find bond parameter for: nh - sy



Error: Could not find bond parameter for: nh - hn



Error: Could not find bond parameter for: sy - o



Error: Could not find bond parameter for: sy - o



Error: Could not find bond parameter for: sy - ca



Error: Could not find bond parameter for: ca - ca



Error: Could not find bond parameter for: ca - ca



Error: Could not find bond parameter for: ca - ca



Error: Could not find bond parameter for: ca - ha



Error: Could not find bond parameter for: ca - ca



Error: Could not find bond parameter for: ca - ha



Error: Could not find bond parameter for: ca - ca



Error: Could not find bond parameter for: ca - ha



Error: Could not find bond parameter for: ca - ca



Error: Could not find bond parameter for: ca - ha



Error: Could not find bond parameter for: ca - cl

Checking for angle parameters.



Error: Could not find angle parameter: c3 - c3 - c3



Error: Could not find angle parameter: c3 - c3 - hc



Error: Could not find angle parameter: c3 - c3 - hc



Error: Could not find angle parameter: c3 - c3 - c3



Error: Could not find angle parameter: c3 - c3 - nh



Error: Could not find angle parameter: c3 - c3 - h1



Error: Could not find angle parameter: c3 - c3 - c3



Error: Could not find angle parameter: c3 - c3 - hc



Error: Could not find angle parameter: c3 - c3 - hc



Error: Could not find angle parameter: c3 - c3 - n4



Error: Could not find angle parameter: c3 - c3 - c3



Error: Could not find angle parameter: c3 - c3 - hx



Error: Could not find angle parameter: c3 - c3 - hc



Error: Could not find angle parameter: c3 - c3 - hc



Error: Could not find angle parameter: c3 - n4 - hn



Error: Could not find angle parameter: c3 - n4 - hn



Error: Could not find angle parameter: c3 - n4 - hn



Error: Could not find angle parameter: c3 - c3 - c3



Error: Could not find angle parameter: c3 - c3 - hc



Error: Could not find angle parameter: c3 - c3 - hc



Error: Could not find angle parameter: n4 - c3 - c3



Error: Could not find angle parameter: n4 - c3 - hx



Error: Could not find angle parameter: c3 - c3 - hx



Error: Could not find angle parameter: c3 - c3 - c3



Error: Could not find angle parameter: c3 - c3 - hc



Error: Could not find angle parameter: c3 - c3 - hc



Error: Could not find angle parameter: c3 - c3 - hc



Error: Could not find angle parameter: c3 - c3 - hc



Error: Could not find angle parameter: c3 - c3 - nh



Error: Could not find angle parameter: c3 - c3 - h1



Error: Could not find angle parameter: c3 - c3 - hc



Error: Could not find angle parameter: c3 - c3 - hc



Error: Could not find angle parameter: c3 - c3 - hc



Error: Could not find angle parameter: c3 - c3 - hc



Error: Could not find angle parameter: c3 - nh - ca



Error: Could not find angle parameter: c3 - nh - hn



Error: Could not find angle parameter: nh - c3 - h1



Error: Could not find angle parameter: nh - ca - nb



Error: Could not find angle parameter: nh - ca - nb



Error: Could not find angle parameter: ca - nh - hn



Error: Could not find angle parameter: ca - nb - cp



Error: Could not find angle parameter: ca - nb - ca



Error: Could not find angle parameter: nb - ca - nb



Error: Could not find angle parameter: nb - cp - ca



Error: Could not find angle parameter: nb - cp - cp



Error: Could not find angle parameter: nb - ca - ca



Error: Could not find angle parameter: nb - ca - h4



Error: Could not find angle parameter: ca - ca - cp



Error: Could not find angle parameter: ca - ca - ha



Error: Could not find angle parameter: ca - ca - h4



Error: Could not find angle parameter: ca - cp - cp



Error: Could not find angle parameter: cp - ca - ha



Error: Could not find angle parameter: cp - cp - ca



Error: Could not find angle parameter: cp - cp - ca



Error: Could not find angle parameter: cp - ca - ca



Error: Could not find angle parameter: cp - ca - ha



Error: Could not find angle parameter: cp - ca - nb



Error: Could not find angle parameter: cp - ca - os



Error: Could not find angle parameter: ca - cp - ca



Error: Could not find angle parameter: ca - ca - ca



Error: Could not find angle parameter: ca - ca - ha



Error: Could not find angle parameter: ca - ca - ha



Error: Could not find angle parameter: ca - ca - nb



Error: Could not find angle parameter: ca - ca - h4



Error: Could not find angle parameter: ca - ca - ha



Error: Could not find angle parameter: ca - nb - ca



Error: Could not find angle parameter: nb - ca - h4



Error: Could not find angle parameter: nb - ca - os



Error: Could not find angle parameter: ca - os - ca



Error: Could not find angle parameter: os - ca - ca



Error: Could not find angle parameter: os - ca - ca



Error: Could not find angle parameter: ca - ca - c3



Error: Could not find angle parameter: ca - ca - ca



Error: Could not find angle parameter: ca - ca - ca



Error: Could not find angle parameter: ca - ca - ca



Error: Could not find angle parameter: ca - ca - ca



Error: Could not find angle parameter: ca - c3 - hc



Error: Could not find angle parameter: ca - c3 - hc



Error: Could not find angle parameter: ca - c3 - hc



Error: Could not find angle parameter: ca - ca - ca



Error: Could not find angle parameter: ca - ca - ha



Error: Could not find angle parameter: c3 - ca - ca



Error: Could not find angle parameter: ca - ca - ca



Error: Could not find angle parameter: ca - ca - nh



Error: Could not find angle parameter: ca - ca - ca



Error: Could not find angle parameter: ca - ca - ha



Error: Could not find angle parameter: ca - ca - ca



Error: Could not find angle parameter: ca - ca - ca



Error: Could not find angle parameter: ca - ca - ca



Error: Could not find angle parameter: ca - ca - ca



Error: Could not find angle parameter: ca - ca - ha



Error: Could not find angle parameter: ca - ca - ha



Error: Could not find angle parameter: ca - ca - ca



Error: Could not find angle parameter: ca - ca - ha



Error: Could not find angle parameter: ca - ca - ha



Error: Could not find angle parameter: ca - ca - ca



Error: Could not find angle parameter: ca - ca - ha



Error: Could not find angle parameter: ca - ca - ha



Error: Could not find angle parameter: ca - ca - ca



Error: Could not find angle parameter: ca - ca - ha



Error: Could not find angle parameter: ca - ca - nh



Error: Could not find angle parameter: ca - ca - ha



Error: Could not find angle parameter: ca - nh - sy



Error: Could not find angle parameter: ca - nh - hn



Error: Could not find angle parameter: nh - sy - o



Error: Could not find angle parameter: nh - sy - o



Error: Could not find angle parameter: nh - sy - ca



Error: Could not find angle parameter: sy - nh - hn



Error: Could not find angle parameter: sy - ca - ca



Error: Could not find angle parameter: sy - ca - ca



Error: Could not find angle parameter: o - sy - o



Error: Could not find angle parameter: o - sy - ca



Error: Could not find angle parameter: o - sy - ca



Error: Could not find angle parameter: ca - ca - ca



Error: Could not find angle parameter: ca - ca - ha



Error: Could not find angle parameter: ca - ca - ca



Error: Could not find angle parameter: ca - ca - cl



Error: Could not find angle parameter: ca - ca - ca



Error: Could not find angle parameter: ca - ca - ca



Error: Could not find angle parameter: ca - ca - ha



Error: Could not find angle parameter: ca - ca - ha



Error: Could not find angle parameter: ca - ca - ca



Error: Could not find angle parameter: ca - ca - ha



Error: Could not find angle parameter: ca - ca - ha



Error: Could not find angle parameter: ca - ca - ca



Error: Could not find angle parameter: ca - ca - ha



Error: Could not find angle parameter: ca - ca - ha



Error: Could not find angle parameter: ca - ca - cl



Error: Could not find angle parameter: ca - ca - ha



Error: Could not find angle parameter: hc - c3 - hc



Error: Could not find angle parameter: hc - c3 - hc



Error: Could not find angle parameter: hn - n4 - hn



Error: Could not find angle parameter: hn - n4 - hn



Error: Could not find angle parameter: hn - n4 - hn



Error: Could not find angle parameter: hc - c3 - hc



Error: Could not find angle parameter: hc - c3 - hc



Error: Could not find angle parameter: hc - c3 - hc



Error: Could not find angle parameter: hc - c3 - hc



Error: Could not find angle parameter: hc - c3 - hc



Warning: There are missing parameters.

check: Warnings: 1



Unit is OK.
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Tue Oct 02 2018 - 01:00:02 PDT
Custom Search