Gaff doesn't have atom types for PH4, PCl5 and PF6. You may introduce new
atom types for them and do ab initio calculations to get the parameters.
Best
Junmei
===============================================================
Dr. Junmei Wang
Chemistry & Biophysics
Encysive Pharmaceuticals
7000 Fannin, Houston TX 77030
Tel: 713-5786649
Email: jwang.tbc.com
Homepage: Http://sigyn.compchem.ucsf.edu/members/jmwang/index.html
===============================================================
"astrid.maass"
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AMBER: gaff atom types for phosphor
12/09/2003 07:51 compouds
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Dear all,
Is it possible to model compounds like cationic PH4, pentavalent PCl5
and anionic PF6 with the gaff atom types?
Which atom types are appropriate?
Thank you for response,
best wishes
Astrid
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Received on Wed Jan 14 2004 - 15:53:06 PST
