<html><head><style type="text/css"><!-- DIV {margin:0px;} --></style></head><body><div style="font-family:'times new roman', 'new york', times, serif;font-size:12pt"><div>Hi,</div><div> 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 </div><div> I was wondering what should be the command line arguement for the multiple .cpt file for restarting the replica exchange simulation. </div><div>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 ?</div><div>i.e </div><div>Will it be something like :</div><div> 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</div><div> </div><div>Thanks</div><div>Sanku</div><div style="position:fixed"></div>
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