If I don't specify -extend (time) , will it automatically use the time step defined in the .tpr i'm using? Or should I just define the time anyway ?
Thanks Xu Dong Huang Chemical & Biochemical Engineering Rutgers School of Engineering xudo...@eden.rutgers.edu On Jan 27, 2013, at 9:54 PM, Xu Dong Huang <xudo...@eden.rutgers.edu> wrote: > Thank you. I was just reading that as well, but didn't realize it could also > be used to extend. I thought it was just runs that terminated early. > > Thanks > Xu Dong Huang > Chemical & Biochemical Engineering > Rutgers School of Engineering > xudo...@eden.rutgers.edu > > On Jan 27, 2013, at 9:51 PM, Justin Lemkul <jalem...@vt.edu> wrote: > >> >> >> On 1/27/13 9:49 PM, Xu Dong Huang wrote: >>> Dear advanced users, >>> >>> I'm trying determine the procedure for extending NPT run (i.e I realized >>> the NPT run I did wasn't long enough, so I wish to run it for another >>> million steps. ) what should I do to set up the run again continuing with >>> the previous data? >>> >> >> http://www.gromacs.org/Documentation/How-tos/Extending_Simulations >> >> -Justin >> >> -- >> ======================================== >> >> Justin A. Lemkul, Ph.D. >> Research Scientist >> Department of Biochemistry >> Virginia Tech >> Blacksburg, VA >> jalemkul[at]vt.edu | (540) 231-9080 >> http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin >> >> ======================================== >> -- >> gmx-users mailing list gmx-users@gromacs.org >> http://lists.gromacs.org/mailman/listinfo/gmx-users >> * Please search the archive at >> http://www.gromacs.org/Support/Mailing_Lists/Search before posting! >> * Please don't post (un)subscribe requests to the list. Use the www >> interface or send it to gmx-users-requ...@gromacs.org. >> * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists > > -- > gmx-users mailing list gmx-users@gromacs.org > http://lists.gromacs.org/mailman/listinfo/gmx-users > * Please search the archive at > http://www.gromacs.org/Support/Mailing_Lists/Search before posting! > * Please don't post (un)subscribe requests to the list. Use the > www interface or send it to gmx-users-requ...@gromacs.org. > * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists -- gmx-users mailing list gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! * Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
