Dear all,
When I used antechamber with mopac to do ligand charge calculation, the
charge calculation failed because antechamber or mopac generated a keyword
in the mopac.in, ANALYT, which stopped ligand charege calculation. I am
wondering if someone knows how to let antechamber or mopac not to generate
the keyword ANALYT so the whole charge calculation can continue. Or, how
can I start charge calculation with the file mopac.in after I remove the
keyword inside? I use Amber 11 and MOPAC 2009, and I attach the error
message as your reference. Any suggestion is highly appreciated!
Sincerely,
Crystal
=============error message================
[CrystalKu.oolite mopac]$ $AMBERHOME/exe/antechamber -fi pdb -fo mol2 -i
TPP.pdb -o TPP_am1bcc.mol2 -nc -1 -c bcc -df 0 -s 2
Running: /opt/amber/bin/bondtype -j full -i ANTECHAMBER_BOND_TYPE.AC0 -o
ANTECHAMBER_BOND_TYPE.AC <
http://antechamber_bond_type.ac/> -f ac
Info: Bond types are assigned for valence state 2 with penalty of 1
Running: /opt/amber/bin/atomtype -i ANTECHAMBER_AC.AC0 -o
ANTECHAMBER_AC.AC<
http://antechamber_ac.ac/> -p
gaff
Total number of electrons: 222; net charge: -1
Running: /opt/amber/bin/mopac.sh
Error: unable to find mopac charges in mopac.out
Examine that file for evidence of errors
[CrystalKu.oolite mopac]$ more mopac.out
*******************************************************************************
** Site#: 13093 For non-commercial use only Version
11.038L **
*******************************************************************************
** Cite this work as: MOPAC2009, James J. P. Stewart, Stewart
Computational **
** Chemistry, Version 11.038L web:
HTTP://OpenMOPAC.net<
http://openmopac.net/> Days
remaining: 54 **
*******************************************************************************
**
**
** MOPAC2009
**
**
**
*******************************************************************************
AM1 CALCULATION RESULTS
*******************************************************************************
* CALCULATION DONE: Thu Dec 15 15:18:44
2011 *
* AM1 - The AM1 Hamiltonian to be used
* GEO-OK - OVERRIDE INTERATOMIC DISTANCE CHECK
* MMOK - APPLY MM CORRECTION TO CONH BARRIER
*
*
*
* CHARGE ON SYSTEM = -1
*
*
*
* PRECISE - CRITERIA TO BE INCREASED BY 100 TIMES
* T= - A TIME OF 172800.0 SECONDS REQUESTED
* DUMP=N - RESTART FILE WRITTEN EVERY 7200.000 SECONDS
UNRECOGNIZED KEY-WORDS: ( ANALYT)
IF THESE ARE DEBUG KEYWORDS, ADD THE KEYWORD "DEBUG"
*
* Errors detected in keywords. Job stopped here to avoid wasting time.
*
*******************************************************************************
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Received on Fri Dec 16 2011 - 17:00:02 PST
