Hi all,
I am facing some problems while using antechamber in amber7 to generate
charges and atomtypes for a molecule. everytime i run it using mopac 7 it
gives me this message
antechamber -i atra+lys_min.pdb -fi pdb -o atra.prepin -fo prepi -c bcc
Running: /home/users/harpreet/amber7/exe/mopac.sh ANTECHAMBER_MUL.MOP
ANTECHAMBER_MUL.OUT
Unable to find mopac charges in ANTECHAMBER_MUL.OUT
but it the ANTECHAMBER_MUL.OUT file is always empty, it does not write
anything in it.
I tried to run the same system using mopac 5010mn but then also it gave
the same error while this time there were a few lines written in the OUT
file
*******************************************************************************
* MOPAC: VERSION 5.010 CALC'D. Sat May 15 11:38:17 2004
* GEO-OK - OVERRIDE INTERATOMIC DISTANCE CHECK
* MMOK - APPLY MM CORRECTION TO CONH BARRIER
*
*
*
* CHARGE ON SYSTEM = 0
*
*
*
* T= - A TIME OF 3600.0 SECONDS REQUESTED
* DUMP=N - RESTART FILE WRITTEN EVERY 36000.0 SECONDS
* AM1 - THE AM1 HAMILTONIAN TO BE USED
***********************************************************************015BY020
AM1 MMOK GEO-OK CHARGE=0
remark line goes here
ATOM CHEMICAL BOND LENGTH BOND ANGLE TWIST ANGLE
NUMBER SYMBOL (ANGSTROMS) (DEGREES) (DEGREES)
(I) NA:I NB:NA:I NC:NB:NA:I NA NB NC
CARTESIAN COORDINATES
NO. ATOM X Y Z
TOTAL CPU TIME: 0.00 SECONDS
does anyone have any idea about it.
I am attaching th einput pdb file with this mail.
Anshul
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Received on Sat May 15 2004 - 07:53:01 PDT
