[gmx-users] Simple L-J Particles' simulation

[David]

On Mon, 2003-09-29 at 05:49, Jia-Lin Lo wrote:
> Hi, David and gmx-users:
>      I read your grop1.mdp file and follow the procedure you told Albert.
> I am curious about some parameters in your mdp file. As to " General-Born
> electricstatics"
> and " Implicit solvation", Can gromacs really do these setting?
>        When I look at "mdout.mdp" file produced by grop1.md file. It's a mdp
> file I am familiar with.
> But these parameters " GB electricstatics" and " Implicit solvation" are
> missing.
>         I am confused about these 2 mdp files.  Could you explain the
> differences ? Thanks in advance.
> 

In the next release...

> Best Regards
> Jialin
> 
> > yes:
> > run grompp once
> > then
> > mv mdout.mdp grompp.mdp
> > and edit that as you like.
> >
> > >
> > >
> > > David.
> > > ________________________________________________________________________
> > > David van der Spoel, PhD, Assist. 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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-- 
David.
________________________________________________________________________
David van der Spoel, PhD, Assist. 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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