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.ua.pt>
To: junmwang.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
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- application/octet-stream attachment: respgen.c
Received on Sun Nov 04 2007 - 06:07:36 PST
