AW: [gmx-users] Implicit Solvent

Rossen Apostolov rossen.apostolov at
Thu Jan 21 22:10:16 CET 2010

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 
> )
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-bounces at
>     [mailto:gmx-users-bounces at]*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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