AMBER Archive (2007)

Subject: Re: AMBER: antechamber fails with large molecules

From: Junmei Wang (junmwang_at_yahoo.com)
Date: Wed Oct 31 2007 - 22:43:49 CST


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 http://mail.yahoo.com
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