AMBER Archive (2007)

Subject: Re: AMBER:antechamber fails with large molecules

From: Junmei Wang (junmwang_at_yahoo.com)
Date: Fri Nov 02 2007 - 00:29:11 CST

In the latest respgen.c, a parameter, maximum path length has been added. You may specify this parameter to, for example 20 for large molecules to get the resp input files in second. I believe in 99.99999% cases, setting this parameter to 20 should be sufficient. Attached please find the modified respgen.c. You need to recompile it. Best Junmei ----- Original Message ---- From: VANIA MARIA AMARO CALISTO <vania.calisto_at_ua.pt> To: junmwang_at_yahoo.com Sent: Thursday, November 1, 2007 12:58:57 PM Subject: AMBER:antechamber fails with large molecules Dear Junmei Wang, Please find enclosed the .ac file we are using for running respgen. What is your opinion about using RESP charges with such a big molecule? If your strategy fails I am thinking on using AM1BCC charges. What is your opinion? I deeply appreciate your help, Vānia Calisto __________________________________________________ Do You Yahoo!? Tired of spam? Yahoo! Mail has the best spam protection around http://mail.yahoo.com

  • application/octet-stream attachment: respgen.c
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