[gmx-users] Re: How to generate itp files of small moleclues for gromos96 force field
X.Periole at rug.nl
Tue Mar 21 09:02:37 CET 2006
On Tue, 21 Mar 2006 10:45:06 +0800
"Shulin Zhuang" <shulin.zhuang at gmail.com> wrote:
> By the way, for the optimal setup of molecluar
>dynamics, there are some
> difference for gromacs and gromos, such as in the mdp
>file, GROMOS 96 force
> field uses nstlist = 5 and rvdw = 1.4.
> Can anyone give me a standard mdp file to do MD
>simulation with gromacs
> package using gromos96 force field?
gromacs has to be used is the exact same way as defined by
gromos. that is nstlist=5 and twin cut-off 8-14Ang. Don't
forget the Reactio-field for the Electrostatic.
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