Hi Hans,

On 01/21/2010 05:54 PM, Hans HEINDL wrote:
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/ )
OpenMM will be integrated in the next Gromacs release and implicit solvent simulations will work with any FF supported by Gromacs.
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-boun...@gromacs.org
    [mailto:gmx-users-boun...@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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