Could you send me the file? I have modified the respgen.c code a little bit to handle large molecules, but it is not in amber9.
Best
Junmei
Dear amber users:
I am trying fit RESP charges with antechamber to a large
organic molecule (342 atoms) with the command:
antechamber –i biscalix.log –fi gout –o biscalix_resp.mol2
-fo mol2 –c resp
This fitting process failed with the following errors:
“The number of the path atoms exceeds
MAXPATHATOMNUM(1900000) for atom[148],extend the size and
reallocate the memory automatically reallocate memory for
pathscore[148] failed
Info: the atom number exceeds the MAXATOM, reallocate
memory automatically
Amber 9 RESP
Unit 5 Error on OPEN: ANTECHAMBER_RESP1.IN
Error: cannot run "resp -O -i ANTECHAMBER_RESP1.IN -o
ANTECHAMBER_RESP1.OUT -e ANTECHAMBER.ESP -t qout" in
resp() of charge.c properly, exit”.
Could someone give me any idea about how to solve this
type of problems?
Thanks in advance,
Vânia Calisto
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Received on Sun Nov 04 2007 - 06:07:19 PST
