[gmx-users] Extending simulation with modifing .mdp file

Asmaa El khodary asma.moh_990 at aucegypt.edu
Thu Aug 13 16:03:53 CEST 2015

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?


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