[gmx-users] Replica Exchange MD

[Sotirios Dionysios I. Papadatos]

In this case maybe, just maybe there is a big gap between temperatures. Hence the ΔΕ is to large and the exchange destabilizes your system. Try a dummy run with a small ΔΤ to see if this is the case

________________________________
From: gromacs.org_gmx-users-bounces at maillist.sys.kth.se <gromacs.org_gmx-users-bounces at maillist.sys.kth.se> on behalf of Kalyanashis Jana <kalyan.chem.in at gmail.com>
Sent: Tuesday, October 4, 2016 9:40:08 PM
To: Discussion list for GROMACS users
Subject: [gmx-users] Replica Exchange MD

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
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