[gmx-users] Re: Simulation with CsCl

Vitaly Chaban vvchaban at gmail.com
Tue Jun 8 17:33:47 CEST 2010

> Hi all:
> I am trying to simulate a polysaccharide in solution of water and CsCl, but
> cesium is not parametrized in the gromacs 4. I am using the force
> field GROMOS 96.
> I have looked for the parameters of Cs+ in the OPLS Force field and I have
> created 4 files: Cs.atp, Cs.itp, Csnb.itp and Cs.rtp.  Also I have include
> the parameters for Cs+ in the "ions.itp" file, but it didn't work, Can
> someone help me?
> Thanks in advance.
> Cecilia.

Cecilia -

You do not need so many files so cesium. Just copy your parameters to
the force field used and create the topology entry for cesium similar

[ moleculetype ]
Ar         1

[ atoms ]
1   Ar    1    Ar      Ar    0  0.0

Do not forget, cesium+ is an ion...

Dr. Vitaly Chaban

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