On Wed, 12 Dec 2007 11:24:01 +0100
Carsten Baldauf <[EMAIL PROTECTED]> 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
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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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