[gmx-users] Re: Extending a simulation

Shyno Mathew sm3334 at columbia.edu
Wed Apr 18 01:21:10 CEST 2012

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.


Shyno Mathew
PhD student
Department of Chemical Engineering
Columbia University
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