On 4/3/17 1:41 PM, ZHANG Cheng wrote:
Dear Gromacs Researchers, My old.mdp only sets 10 ns of simulation. Now it has finished, and I want to extend it to 100 ns. As shown on http://www.gromacs.org/Documentation/How-tos/Extending_Simulations Should I use the following two lines of code for the files in the same folder? grompp -f new.mdp -c old.tpr -o new.tpr -t old.cpt gmx mdrun -deffnm new -cpi -append
You only need to invoke grompp if you're changing output settings and starting a new run, in which case you would not be using -cpi -append in your mdrun command.
The use of convert-tpr followed by mdrun is cleaner and easier. -Justin -- ================================================== Justin A. Lemkul, Ph.D. Ruth L. Kirschstein NRSA Postdoctoral Fellow Department of Pharmaceutical Sciences School of Pharmacy Health Sciences Facility II, Room 629 University of Maryland, Baltimore 20 Penn St. Baltimore, MD 21201 jalem...@outerbanks.umaryland.edu | (410) 706-7441 http://mackerell.umaryland.edu/~jalemkul ================================================== -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.
