Hi. I want to extend a simulation by 50000 ps, but also I want to change some parameters in the old mdp file, so I type (run.mdp is the modified file) :
grompp_mpi -f run.mdp -c run_50.tpr -o run1_50.tpr tpbconv_mpi -s run_50.tpr -extend 50000 -o run1_50.tpr mpirun -np 60 mdrun_mpi -v -deffnm run1_50 -cpi run_50.cpt -append Is this correct? Another question. I'm using nose-hoover thermostat and Parrinello-Rahman barostat in production run . Is using md integrator convenient? Thanks, Asma -- 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.
