[gmx-users] OPLS atom types?

[David van der Spoel]

On Thu, 2004-10-07 at 08:48, Dr Seth Carlton OLSEN wrote:
> Dear Gromacs Users,
> 
> Relating to my earlier question of how to reparametrize a modified amino acid, I've since come to understand that the best route for my purposes may be to choose the best OPLS atom types for the molecule at hand.  Can anyone tell me where to find a list of the OPLS atom types, with chemical descriptions and parameters?  
> 

$GMXDATA/top/ffoplsaa.atp

> Cheers,
> 
> Seth
> 
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> Dr Seth Olsen, PhD
> Postdoctoral Fellow, Computational Systems Biology Group
> Centre for Computational Molecular Science
> Chemistry Building,
> The University of Queensland
> Qld 4072, Brisbane, Australia
> 
> tel (617) 33653732
> fax (617) 33654623
> email: s.olsen1 at uq.edu.au
> Web: www.ccms.uq.edu.au
> 
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-- 
David.
________________________________________________________________________
David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596,  	75124 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://xray.bmc.uu.se/~spoel
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