[gmx-users] oplsaa vs. charmm

[David van der Spoel]

On 2011-05-27 17.50, simon sham wrote:
> Hi,
> I have recently done two simulations on a protein at high temperature
> near its melting temperature. At the beginning I used CHARMM forcefield,
> and then OPLSAA to double check the results. There are some differences
> in the structures between the forcefield used. I know different
> forcefields can give different results. All parameters in the
> simulations were the same except the forcefield. Is there anyway I can
> tell which forcefield gives more reliable results?
>
> Thanks for the insights,
>
> Simon
>
You might want to check

Oliver Lange, David van der Spoel and Bert de Groot: Scrutinizing 
Molecular Mechanics Force Fields on the Microsecond Timescale With NMR 
Data Biophys. J. 99 pp. 647-655 (2010)

where we compare a number of FFs to NMR data.

-- 
David van der Spoel, Ph.D., Professor of Biology
Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone:	+46184714205.
spoel at xray.bmc.uu.se    http://folding.bmc.uu.se