<table cellspacing="0" cellpadding="0" border="0" ><tr><td valign="top" style="font: inherit;">Dear gmx-users,<br><br>I have following the umbrella sampling tutorial at http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin/gmx-tutorials/umbrella/index.html. I’m trying to use it for a drug-protein system. In the tutorial the group A moves away to group B. I would like to pull the drug to the protein binding-site (i.e., drug move closer to protein). How can I do that? Should I modified the md_pull.mdp file (from the tutorial) changing the value from pull_rate1 (0.01) to a negative value (i.e. -0.01)? or using pull_geometry = position and related code instead pull_geometry = distance?<br><br>Thanks in advance,<br><br><br><div><div><p style="text-align: left;" align="right"><font class="Apple-style-span" color="#ffff00" face="Arial" size="2"><b><i></i></b></font></p><p class="MsoNormal"><font class="Apple-style-span"
color="#ffff00" face="Arial" size="2"><b><i><span class="apple-style-span"><span style="font-size: 10pt; line-height: 115%; color: black;">=======================================</span></span><span style="font-size: 10pt; line-height: 115%; color: black;"><br><span class="apple-style-span">Aldo Segura-Cabrera</span><br><span class="apple-style-span">Laboratorio de Bioinformática</span><br><span class="apple-style-span">Centro de Biotecnología Genómica</span><br><span class="apple-style-span">Instituto Politécnico Nacional</span><br><span class="apple-style-span">Blvd. Del Maestro esquina Elías Piña, 88710</span><br><span class="apple-style-span">Reynosa, Tamaulipas, México.</span><br><span class="apple-style-span">(899)9243627 ext. 87747</span><br><span class="apple-style-span">e-mail:</span><span class="apple-converted-space"> </span><span class="apple-style-span"><a rel="nofollow" target="_blank" href="mailto:asegurac@ipn.mx"><span
style="color: rgb(6, 88, 181);">asegurac@ipn.mx</span></a>;</span><span class="apple-converted-space"> </span><span class="apple-style-span"><a rel="nofollow" target="_blank" href="mailto:aldosegura@gmail.com"><span style="color: rgb(6, 88, 181);">aldosegura@gmail.com</span></a></span><br><span class="apple-style-span">=========================================</span></span></i></b></font></p></div></div></td></tr></table><br>