[gmx-users] (no subject)

Tsjerk Wassenaar tsjerkw at gmail.com
Fri Feb 19 11:47:10 CET 2010

Hi E R Azhagiya singam,

You first have to ask yourself whether you're up to it. This is considered
an advanded topic. In particular for groups like these. To start with, do
you know the protonation state of the Zn(Cys)4 group in your case?



On Fri, Feb 19, 2010 at 9:14 AM, babu gokul <bbgkl at yahoo.co.in> wrote:

> Dear all
> I would like to simulate the molecule which consist of a zn atom
> coordinated to four CYS residue.  I would like to know how to insert the
> parameters for zn coordination. As I am new to Gromacs I would like to have
> detailed description.I would like to use OPLS force field.
> Thanking you
> E R Azhagiya singam
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Tsjerk A. Wassenaar, Ph.D.

Computational Chemist
Medicinal Chemist
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