[gmx-users] Strange results

[David]

On Wed, 2005-09-07 at 19:34 +0200, Jordi Camps wrote:
> Hello!
> 
> I've been running some simulations with two forcefields: Gromos (G43a1) and
> OPLS-aa. I ran a solvated protein (exactly the same input except for the
> different hydrogens due to the unified forcefield) with the two forcefields
> and the results are quite different.
> I usually see that the Gromos simulation works fine, but the ones done with
> OPLS unfolds and give high RMS. The .mdp parameter file has been the same
> for the two inputs, so similar results are expected.
> 
> Do you know if this behaviour is normal? Is there some problem with the OPLS
> forcefield?

Differences are expected, but not so large. See e.g. Van der Spoel &
Lindahl, J. Phys. Chem. B. 117 pp. 11178-11187 (2003)

Please give more details.
> 
> Thank you for your attention,
> 
> --
> Jordi Camps Puchades
> Supercomputing research, support and development
>   Instituto Nacional de Bioinformatica (www.inab.org)
>   Nodo Computacional GNHC-2 UPC-CIRI (inb.lsi.upc.edu)
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> 
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> 
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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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