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

[Jia-Lin Lo]

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.

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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