Hello Justin, Thanks for your reply. Now I have another question about appending the data to previous files. I am running the simulation on a cluster and this is how the main line on my job script looks like:
mpiexec -n 10 mdrun_dp_mpich2 -s equil_02.tpr -cpi equil_01.cpt -append yes Initially i didn't specify the append option as appending is the default behavior as of version 4.5 I am using version 4.5.5, (gromacs/4.5.5-dp-mpich2/bin/mdrun_dp) Even after specifying the append option, I can see the following new files are being created, traj.trr, traj.xtc, ener.edr, md.log. thanks Shyno Shyno Mathew PhD student Department of Chemical Engineering Columbia University
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