[gmx-users] Strange results

Jordi Camps jcamps at lsi.upc.edu
Wed Sep 7 19:34:27 CEST 2005


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

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)
  Barcelona Supercomputing Center Node (www.bsc.es)
c/. Jordi Girona 29               
Edifici Nexus II, despatx 113     Tel.  : 934 034 037
E-08034 Barcelona                 Fax   : 934 017 014
Catalunya (Spain)                 e-mail: jcamps at lsi.upc.edu

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