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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