Dear Amber users ;
(Abhishek PLEASE DONOT FOLLOW THIS PROCEDURE : SOME EXPERT SHOULD CHIME INTO THIS)
can we do like this ....
first we can minimise meoh and dmf seperately in some QM software (like
GAUSSIAN) then taking there output file .out file in
antechamber to give atom types and charge. also create the
frcmod files for meoh and dmf
then save them in some library say abc.lib containing meoh and dmf
source leaprc.gaff
loadoff abc.lib
list
meoh dmf gaff
load the frcmod files also
solvateoct meoh dmf (selecting buffer such that only one residue is added that may be less than 12 )
edit meoh
meoh surrounded by only one dmf
solvateoct meoh meoh
12
#####this meoh is meoh + dmf ######
this should work
regards ,
JIomm
--- On Fri, 9/11/09, Abhishek Banerjee <a.banerjee.ymail.com> wrote:
From: Abhishek Banerjee <a.banerjee.ymail.com>
Subject: [AMBER] DMF solvent box
To: amber.ambermd.org
Date: Friday, September 11, 2009, 2:40 AM
Hi all,
I have started MD simulation for a month back. I want to create a DMF
and methanol mixture like binary mixture. Can some one give me some
advice how to go about it. I am using amber 9
thanks
abhishek
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Received on Mon Sep 14 2009 - 13:42:21 PDT
