[Fwd: Re: [gmx-users] dummy atom vdw interactions]

[leafyoung81-group at yahoo.com]

--- David <spoel at xray.bmc.uu.se> wrote:

> 
> > Subject: Re: [gmx-users] dummy atom vdw
> interactions
> > Date: Wed, 3 Aug 2005 00:05:48 -0700 (PDT)
> > You are right, David. For a system of two types of
> > atom (one 'real' and one 'dummy', with different
> sigma
> > and epsilon), there are four types of functype.
> 
> Do you find four different LJ parameters in the tpr
> file then?
Yes. From dump file of tpr, there are four types of
LJ.
> 
> > However, from the simulation, putting one dummy
> and
> > one real together, there is no replusion. May I
> know
> > where the source code dealing with vdw and dummy
> is?
> Check grompp.c
> 
> > 
> > Yang Ye
> > 
> 
> -- 
> David.
>
________________________________________________________________________
> David van der Spoel, PhD, Assoc. Prof., Molecular
> Biophysics group,
> Dept. of Cell and Molecular Biology, Uppsala
> University.
> Husargatan 3, Box 596,          75124 Uppsala,
> Sweden
> phone:  46 18 471 4205          fax: 46 18 511 755
> spoel at xray.bmc.uu.se    spoel at gromacs.org  
> http://xray.bmc.uu.se/~spoel
>
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