AMBER Archive (2009)

Subject: [AMBER] how to choose different comformations for RESP

From: xueqin pang (pangxueqintea_at_yahoo.com.cn)
Date: Mon Jun 01 2009 - 19:32:51 CDT

Hello everyone,
 
Thanks very much for your reply on the partial charge calculation of lipid membrane.
 
I intend to get the partial charges with RESP after optimization with Gauss. However the output of Gauss for the lipid (dppc) differs a lot from the input  conformation which is one molecular of the pre-stabled lipid membrane (I intend to attach the file behind but failed).
 
So I want to ask: which file should I use in RESP, the input (one of the lipid molecular in a equilibrated lipid membrane) or the output (optimization of the input HF/6-31G*)?
 
What is more I get the partial charges of both the input and output confirmations of dppc with AM1-BCC, which is of cause a little different between them. Again I am wondering which one to use in my MD stimulation.

Thanks again
 
========================================================
Pang Xueqin
State Key Laboratory of Molecular Reaction Dynamics
Dalian Institute of Chemical Physics
Chinese Academy of Sciences.
Tel: +86-411-84379352 Fax: +86-411-84675584
http://www.english.dicp.ac.cn/
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