Sorry some correction ::
>> and paramters (gaff) for R configuration only.
actually its NOT all from gaff but with frcmod file.
----- Forwarded Message -----
From: Jio M <jiomm.yahoo.com>
To: amber <amber.ambermd.org>
Sent: Tuesday, June 12, 2012 2:20 AM
Subject: [AMBER] parameters and charges for R and S Configurations
Dear All,
I have two queries related to chiral center in my structure. I have non-standard residue with one chiral center thus two configurations possible R and S, but I have RESP charges (using Gaussian output with antechamber) and paramters (gaff) for R configuration only.
1) Can I use same charges for S configuration as of R?
2) Also can same parameters be used for S as of R or I have to apply some improper term?
thanks and regards;
JIomm
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Received on Mon Jun 11 2012 - 15:00:03 PDT
