[gmx-users] Replica Exchange MD

[Kalyanashis Jana]

Dear all,
I am trying to perform a REMD simulation for a protein drug complex. I have
followed REMD tutorial (
http://www.gromacs.org/Documentation/Tutorials/GROMACS_USA_Workshop_and_Conference_2013/An_introduction_to_replica_exchange_simulations%3A_Mark_Abraham,_Session_1B
).
I have prepared 10 set for the REMD simulation and generated the tpr file
for MD run. I have used "mpirun -np 10 mdrun_mpi -v -multidir
equil[0123456789]" for MD run. It has been abnormally terminated  at the
middle of the MD run. However, the same topol.tpr files  have produced
normally terminated MD run when the simulations have been run
individually using
"mpirun -np 10 mdrun_mpi -v -s topol.tpr ........"
Please suggest me, how can I overcome this problem.
Looking forward to hear from you.


Thanks in advance,
Kalyanashis Jana


-- 
Thanks with regards
Kalyanashis Jana