[gmx-users] Restarting replica exchange simulation

Sanku M 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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