[gmx-users] literature on GROMOS96 43b1 force field and vacuum simulations
Xavier Periole
X.Periole at rug.nl
Wed Dec 12 16:11:50 CET 2007
On Wed, 12 Dec 2007 11:24:01 +0100
Carsten Baldauf <carsten.baldauf at biotec.tu-dresden.de> wrote:
> dear all//
> i am looking for literature describing the gromos 96 force fields,
>especially the vacuum force field 43b1. unfortunately i don't find much
>besides the gromos manual ...
look for gromos force field you should find it easily. You can also
go to the web page of van Gunsteren's group at the ETH.
> do you have any suggestions/hints?
> thank you very much//
> carsten
>
> p.s.: just in case you would want to perform a md simulation of a
>peptide/protein in vacuum, which force field would you choose and why?
Depends what you want to do with the simulation. However in a general
manner there are no force field that is known to describe a protein/peptide
in vacuum with any relative realism.
>
> --
> dr carsten baldauf
> biotechnologisches zentrum der tu dresden
> http://www.biotec.tu-dresden.de/pisabarro
> http://www.biotec.tu-dresden.de/~carstenb
>
> Molecular Docking, Complexity, and Optimization
> See http://pacosy.informatik.uni-leipzig.de/MDCO-2007/
>
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-----------------------------------------------------
XAvier Periole - PhD
NMR & Molecular Dynamics Group
University of Groningen
The Netherlands
http://md.chem.rug.nl/~periole
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