Re: AMBER: antechamber fails with large molecules

From: Junmei Wang <>
Date: Wed, 31 Oct 2007 21:43:49 -0700 (PDT)

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 __________________________________________________ Do You Yahoo!? Tired of spam? Yahoo! Mail has the best spam protection around
The AMBER Mail Reflector
To post, send mail to
To unsubscribe, send "unsubscribe amber" to
Received on Sun Nov 04 2007 - 06:07:19 PST
Custom Search