[gmx-users] Coarse-grained force field

Tsjerk Wassenaar tsjerkw at gmail.com
Wed Apr 20 08:05:19 CEST 2011

Hi Ksenie,

I don't think you'll be able to find a proper atomistic force field
description for lanthanide either. Check

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.



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

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