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AMBER Archive (2006)Subject: AMBER: RESP procedure for DMPC monomer
From: Akshay Patny (akshay17_at_olemiss.edu)
Dear Amber users
I am trying to perform membrane simulation of a GPCR using
DMPC momoner has a formal +1 (N atom) and -1 (P atom)
I generated the gaussian input file using antechamber, as
% antechamber –fi mol2 –i DMPC_mono_sybyl.mol2 –fo
Then, using the generated input file, I ran a gaussian job,
% g03sub –n 1 DMPC_mono.com
Then I used the gaussian output in antechamber to do the
% antechamber -rn DMP -fi gout -i H1DMPC_mono.out -fo prepi
This gave me the prep file, which I checked using PARMCHK
% parmchk -i DMPC_mono_resp.prep -f prepi -o
The only warning I got in this frcmod was following:
IMPROPER
QUESTION: I am new to gaussian calculations and RESP
1. I am wondering if there are places where I should look
I look forward to your suggestions. Thanks in advance.
-Akshay Patny (Olemiss)
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