[gmx-users] Restarting replica exchange simulation
msanku65 at yahoo.com
Sun May 29 19:05:32 CEST 2011
I was running a replica exchange simulation in a PBS queue which was killed as
my simulation crossed the maximum time limit. I was planning to restart the
simulation. I am using gromacs 4.0.7
I was wondering what should be the command line arguement for the multiple
.cpt file for restarting the replica exchange simulation.
My .cpt files are named like state0.cpt,state1.cpt,state2.cpt etc while my .tpr
file topol_0.tpr,topol_1.tpr etc. Should I put state*.cpt for mentioning the
multiple .cpt files ?
Will it be something like :
mpirun -np $NPROCS ~/UTIL_icc/gromacs-4.0.7/bin/mdrun_4mpi -cpi state*.cpt
-s topol_.tpr -v -multi 40 -replex 1000 >& log_replex_test
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