to H2 as defined in A.itp and H2B as defined in
B.itp?
Thanks,
Yun
Date: Sun, 18 Sep 2011 09:25:38 +1000
From: Mark Abraham mark.abra...@anu.edu.au
Subject: Re: [gmx-users] different sets of fudgeQQ and fudgeLJ
To: Discussion list for GROMACS users gmx-users@gromacs.org
Message-ID: 4e752c72.4040
+1000
From: Mark Abraham mark.abra...@anu.edu.au
mailto:mark.abra...@anu.edu.au
Subject: Re: [gmx-users] different sets of fudgeQQ and fudgeLJ
To: Discussion list for GROMACS users gmx-users@gromacs.org
mailto:gmx-users@gromacs.org
Message-ID: 4e752c72.4040...@anu.edu.au
mailto:4e752c72.4040
Hi all,
I want to apply different values of LJ and QQ scaling factors for two
interacting molecules A and B. Since I already have the .itp files for each
molecule, should I just add something like:
[ defaults ]
; nbfunccomb-rule gen-pairs fudgeLJ fudgeQQ
1
On 18/09/2011 8:58 AM, Yun Shi wrote:
Hi all,
I want to apply different values of LJ and QQ scaling factors for two
interacting molecules A and B. Since I already have the .itp files for
each molecule, should I just add something like:
[ defaults ]
; nbfunccomb-rule gen-pairs
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