Re: [gmx-users] different sets of fudgeQQ and fudgeLJ

2011-09-18 Thread Yun Shi
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

Re: [gmx-users] different sets of fudgeQQ and fudgeLJ

2011-09-18 Thread Justin A. Lemkul
+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

[gmx-users] different sets of fudgeQQ and fudgeLJ

2011-09-17 Thread Yun Shi
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

Re: [gmx-users] different sets of fudgeQQ and fudgeLJ

2011-09-17 Thread Mark Abraham
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