Hi,<br><br>I have a GROMACS 3.3.3 simulation that I'd like to extend. I can follow the instructions on the wiki (<a href="http://oldwiki.gromacs.org/index.php/Extending_Simulations">http://oldwiki.gromacs.org/index.php/Extending_Simulations</a>) to extend it, but I want to change the xtc-groups, and I'm not sure how to do that. I've looked at the help messages, looked at the wiki, and googled around, but haven't found the answer, so my apologies if it's something obvious.<br>
<br>If it helps, I also have GROMACS 4.0.5 installed. Since the original run was done with 3.3.3, I do not have checkpoint files.<br><br>My only idea so far sounds pretty hacky: use the original coordinates and mdp file to make a phony "initial.tpr" with the new xtc-groups and pass this phony file on to tpbconv. I'm hesitant to do this because I don't actually know what all is in a .tpr file and whether this would cause something to break without a warning.<br>
<br>Thanks,<br><br>-michael<br clear="all"><br>-- <br>Michael Lerner, Ph.D.<br>IRTA Postdoctoral Fellow<br>Laboratory of Computational Biology NIH/NHLBI<br>5635 Fishers Lane, Room T909, MSC 9314<br>Rockville, MD 20852 (UPS/FedEx/Reality)<br>
Bethesda MD 20892-9314 (USPS)<br>