[AMBER] Probelm with antechamber for resp charge derivation

From: Rajesh Raju <rajesh.raju.mail.chem.tamu.edu>
Date: Fri, 18 Feb 2011 11:52:50 -0600

Hi all,

I used antechamber implemented in AMBER9 package to derive Resp charge
for a organic molecule. Its consists of 110 atoms, and a net charge of
+4. I followed the following procedures to derive resp charge:

[1] Optmized at HF/6-31g* and did single point energy calculations
#HF/6-31G* SCF=tight Test Pop=MK iop(6/33=2) iop(6/41=10) iop(6/42=8)

[2] Then i used antechamber the following command to derive resp

antechamber -fi gout -fo prepi -c resp -i rec.log -o rec.prepi -rn REC
-nc 4 -at gaff -j part -s 2

I got these informations when the job was running

  Info: the number of the path atoms exceeds MAXPATHATOMNUM(10000) for
atom[109],extend the size and reallocate the memory automatically

and in the end it gave the error message like this

Error: cannot run "/usr/local/AMBER/AMBER9/exe/respgen -i
charge.c properly, exit

Also when I tried with -j full i got the same problem...

When i run the calculation without -j flag, I got the following error

Warning: the assigned bond types may be wrong, please :
(1) double check the structure (the connectivity) and/or
(2) adjust atom valence penalty parameters in APS.DAT, and/or
(3) increase MAXVASTATE in define.h and recompile bondtype.C
(4) increase PSCUTOFF in define.h and recompile bondtype.C
     Be cautious, use a large value of PSCUTOFF (>10) will
significantly increase the computer time
Error: cannot run "/usr/local/AMBER/AMBER9/exe/bondtype -i
in judgebondtype() of antechamber.c properly, exit

Can anyone help me to derive resp charge for this system..

Thanking you in advance
Dr. Rajesh Raju
School of Chemistry
Texas A& M uni, College Station

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Received on Fri Feb 18 2011 - 10:00:02 PST
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