AW: [gmx-users] Implicit Solvent

[Hans HEINDL]

Hola Deisy,

I have used the implicit solvent which is built into mdrun-openmm. It works
well: but there are some setbacks:
1. As far as I know it has only been tested with the amber 99 forcefield
port for mdrun-openmm. (see http://chemistry.csulb.edu/ffamber/ )
and there is no easy way to do a position restraint in mdrun-openmm. I have
compared the results of mdrun-openmm using the amber99 ff
to a simulation suing sander and the results look well at a first glance

Hans

  -----Ursprüngliche Nachricht-----
  Von: gmx-users-bounces at gromacs.org
[mailto:gmx-users-bounces at gromacs.org]Im Auftrag von deisy yurley rodriguez
sarmiento
  Gesendet: Donnerstag, 21. Jänner 2010 17:12
  An: Gromacs
  Betreff: [gmx-users] Implicit Solvent


        Hi everyone!!!
        Can I use implicit solvent in a MD simulations on gromacs?
        How can I do it?
        Thanks for your help!!!

        Deisy Y. Rodriguez S.
        Practicante de Computos Avanzados
        Grupo de Investigacion en Fisicoquimica Teorica y Experimental
GIFTEX
        Tel. 6344000  ext. 2792
        Universidad Industrial de Santander


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