[gmx-users] sulfate ion

Justin A. Lemkul jalemkul at vt.edu
Wed Apr 27 18:42:08 CEST 2011

saly jackson wrote:
> Hi all
> I want to know about the ability of GROMACS to simulate sulfate in(SO4 
> (2-)),
> Do we can have the ion in our simulation using GROMACS?

That depends on the force field you want to use.  There are parameters for 
sulfate in all of the Gromos force fields, but I can't comment on their 
suitability.  You should also not just pick one of these because it happens to 
already exist in order to make your life easy.

Check the literature for suitable parameters, otherwise have a look at 
http://www.gromacs.org/Documentation/How-tos/Parameterization and be prepared 
for a lot of work.


> Thanks alot
> Saly


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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