[gmx-users] Coarse-grained force field

[Tsjerk Wassenaar]

Hi Ksenie,

I don't think you'll be able to find a proper atomistic force field
description for lanthanide either. Check
http://www.gromacs.org/Documentation/How-tos/Parameterization.

But in general, no, you can't mix force fields, and definitely not
ones of different resolution. In addition, think of what it means, a
coarse grained ion. Usually it's either something that binds one part
of a protein to another (emulate with some bonds), or it is a sphere
of water with something in it that happens to bear some charge, like
in the ion definitions in Martini.

Cheers,

Tsjerk

On Wed, Apr 20, 2011 at 7:54 AM, ksenia248 <ksenia248 at gmail.com> wrote:
> Hello. I am trying to simulate the supramolecular organization of liquid
> crystalline complex of lanthanide by coarse-grained molecular dynamics. But
> I have some problems with force fields. I can not find coarse-grained force
> field for lanthanide ion. Can I use atomistic force field oplsaa.ff for
> lanthanide ion and Martinin force field for other groups of atoms together
> in one simulation? Or may be you can recommend me some other coarse-grained
> force fields? Thank you very much.
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-- 
Tsjerk A. Wassenaar, Ph.D.

post-doctoral researcher
Molecular Dynamics Group
* Groningen Institute for Biomolecular Research and Biotechnology
* Zernike Institute for Advanced Materials
University of Groningen
The Netherlands