[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
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XAvier Periole - PhD

NMR & Molecular Dynamics Group
University of Groningen
The Netherlands

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