Dear Users, I am running my puling simulations of ligand with constant velocity. First I minimize and equilibrate my system:
grompp -f minim.mdp -c Solvions.gro -p topol.top -o em.tpr mdrun -s em.tpr -deffnm em grompp -f nvt298US.mdp -n index.ndx -c em.gro -p topol.top -o nvt298.tpr mdrun -s nvt298.tpr -deffnm nvt298 grompp -f npt298US.mdp -n index.ndx -c nvt298.gro -t nvt298.cpt -p topol.top -o npt298.tpr mdrun -s npt298.tpr -deffnm npt298 Then I run 10 pulling simulations with the same mdp file: grompp -f pull.mdp -c npt298.gro -p topol.top -n index.ndx -t npt298.cpt -o pull_1.tpr mpiexec mdrun -s pull_1.tpr -deffnm pull_1 ... grompp -f pull.mdp -c npt298.gro -p topol.top -n index.ndx -t npt298.cpt -o pull_10.tpr mpiexec mdrun -s pull_10.tpr -deffnm pull_10 I get 3 different (but similar) profiles (Force vs time) with 10 simulations as some of them produce exactly the same results... In another system with the same methodology I get 10 similar but different profiles. I am wondering why in this case only 3 types are possible... Shall I try grompp without -t npt.cpt ? Steven -- 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
