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Hi Hans,<br>
<br>
On 01/21/2010 05:54 PM, Hans HEINDL wrote:
<blockquote cite="mid:DDEILJIIFBPKIKPAGFDHEECMCAAA.hheindl@terra.es"
type="cite">
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<div><span class="578484916-21012010"><font color="#0000ff"
face="Arial" size="2">Hola Deisy,</font></span></div>
<div><span class="578484916-21012010"></span> </div>
<div><span class="578484916-21012010"><font color="#0000ff"
face="Arial" size="2">I have used the implicit solvent which is built
into mdrun-openmm. It works well: but there are some setbacks:</font></span></div>
<div><span class="578484916-21012010"><font color="#0000ff"
face="Arial" size="2">1. As far as I know it has only been tested with
the amber 99 forcefield port for mdrun-openmm. (see <a
moz-do-not-send="true" href="http://chemistry.csulb.edu/ffamber/">http://chemistry.csulb.edu/ffamber/</a> )</font></span></div>
</blockquote>
OpenMM will be integrated in the next Gromacs release and implicit
solvent simulations will work with any FF supported by Gromacs.<br>
<blockquote cite="mid:DDEILJIIFBPKIKPAGFDHEECMCAAA.hheindl@terra.es"
type="cite">
<div><span class="578484916-21012010"><font color="#0000ff"
face="Arial" size="2">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 </font></span></div>
<div><span class="578484916-21012010"><font color="#0000ff"
face="Arial" size="2">to a simulation suing sander and the results
look well at a first glance</font></span></div>
<div><span class="578484916-21012010"></span> </div>
<div><span class="578484916-21012010"><font color="#0000ff"
face="Arial" size="2">Hans</font></span></div>
<div><span class="578484916-21012010"></span> </div>
<blockquote>
<div class="OutlookMessageHeader" dir="ltr" align="left"><font
face="Tahoma" size="2">-----Ursprüngliche Nachricht-----<br>
<b>Von:</b> <a class="moz-txt-link-abbreviated" href="mailto:gmx-users-bounces@gromacs.org">gmx-users-bounces@gromacs.org</a>
[<a class="moz-txt-link-freetext" href="mailto:gmx-users-bounces@gromacs.org">mailto:gmx-users-bounces@gromacs.org</a>]<b>Im Auftrag von </b>deisy
yurley rodriguez sarmiento<br>
<b>Gesendet:</b> Donnerstag, 21. Jänner 2010 17:12<br>
<b>An:</b> Gromacs<br>
<b>Betreff:</b> [gmx-users] Implicit Solvent<br>
<br>
</font></div>
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<td valign="top">Hi everyone!!!<br>
Can I use implicit solvent in a MD simulations on gromacs?<br>
How can I do it?<br>
Thanks for your help!!!<br>
<br>
Deisy Y. Rodriguez S.<br>
Practicante de Computos Avanzados<br>
Grupo de Investigacion en Fisicoquimica Teorica y Experimental GIFTEX<br>
Tel. 6344000 ext. 2792<br>
Universidad Industrial de Santander<br>
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