[gmx-users] simulation with CsCl

Justin A. Lemkul jalemkul at vt.edu
Thu Mar 25 18:57:24 CET 2010

Cecilia Fernándz Gauna wrote:
> Hi all:
> I am trying to simulate an polysaccharide in solution of water and CsCl, 
> but the cesium is not parametrized in the gromacs 4. I am using the 
> field of force GROMOS 96. Can someone help me?

OPLS, AMBER, and the beta versions of the CHARMM27 force fields include 
parameters for Cs+, but none of the others do.  Either use one of those force 
fields, find parameters already established in the literature, or resign 
yourself to the fact that you are in for a very large amount of difficult work 
to parameterize it yourself:



> 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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