Dear GROMACS experts, Can I ask if the following commandlines are correct for extending simulations?
gerun convert-tpr -s md_0_1.tpr -f md_0_1.trr -e md_0_1.edr -o md_0_1.tpr gerun mdrun_mpi -deffnm md_0_1 -cpi md_0_1.cpt -maxh 0.5 -append (My job.sh can be found at https://copy.com/lrFubrlq9fos04Zy) My questions are: 1) For the 1st job, there are no .trr and .edr files. So the "convert-tpr" will be ignored? 2) Should I use "-f md_0_1.trr" or "-f md_0_1.cpt" as shown on http://manual.gromacs.org/programs/gmxconverttpr.html ? 3) What is "index.ndx" file used for? I cannot find them as outputs of a simulation. Do I need to include that? Thank you very much. Yours sincerely Cheng -- 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.
