[gmx-users] user defined potential function for 1-4 interaction
lulanyuan at msn.com
Fri Oct 9 01:04:25 CEST 2009
As I remember, you can only use one table for 1-4 interactions. Don't know if it's changed
in the latest version.
> From: mhrahman at dal.ca
> To: gmx-users at gromacs.org
> Subject: Re: [gmx-users] user defined potential function for 1-4 interaction
> Date: Thu, 8 Oct 2009 19:10:39 -0300
> Hi all:
> I posted this earlier but did not get any help I really need to slove this
> What should be the way to pass a formatted table for the 1-4 interaction
> for two or more different groups? Reading page 150 and 180 of manual 4.0,
> understand user defined potential functions can be passed for many groups
> using energygrp_table in .mdp file but nothing is clearly mentioned
> regarding pair interaction
> I have two grps for 1-4 interactions MTN and SFT.
> mdrun command includes:
> -table table.xvg -tablep pair.xvg
> .mdp file contains,
> energygrps = MTN SFT
> energygrp_table: MTN MTN MTN SFT
> I passed three tables for pair interaction in the
> name pair.xvg, pair_MTN_MTN.xvg and pair_MTN_SFT.xvg.
> I see the later two tabels are not recognized. If pair_MTN_MTN.xvg and
> pair_MTN_SFT.xvg are not supplied GROMACS donot issue any warning.
> I am afraid that I failed to submit separate table for pair interaction
> properly in this way.
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