Hello, I am running 30ns simulation divided into 30 1ns simulations. I am saving the velocities each 5fs and I can't run a single 30ns simulation with saving velocities each 5 fs. I am running 30 simulations,each is 1ns. I get the velocities and delete the trajectory and go for next simulation.
for (( i = 1; i <= 29; i++)) do grompp -f md.mdp -c structure_1.pdb -p structure_1.top -o structure_1.tpr mdrun -s structure_1.tpr -o structure_1.trr -c structure_1.pdb -e structure_1.edr -g structure_1.log rm -f *#* trjconv -f structure_1.trr -s structure_1.tpr -pbc nojump -o structure_1.gro <<EOF 0 EOF ./dipole_rotational_translational_moment_append.out rm -f *#* rm structure_1.gro rm structure_1.trr done Each simulation Gromacs generate the velocities randomly which are independent on previous simulation. Could it possible to get the velocities based on previous simulation. Thanks, Nilesh -- 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.
