[gmx-users] Simulation with CsCl

Justin A. Lemkul jalemkul at vt.edu
Tue Jun 8 16:34:34 CEST 2010

Cecilia Fernándz Gauna wrote:
> 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?

Not unless you define what "didn't work" means.  What did you try?  What was the 
error message?  What tool gave you a problem?

Also, you start by saying you're trying to use Gromos96, but then mention OPLS 
parameters.  I hope you're not trying to mix and match force fields...



> Thanks in advance.
> Cecilia.


Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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