[gmx-users] Replica Exchange MD

[Kalyanashis Jana]

Dear Sotirios,
Thank you very much for your reply. I have used  ΔΤ=10 K, 5K and 3K... But
it has been abnormally terminated.
Is there any possible solution? Please help me...
Thanks in advance,
Kalyanashis

On Wed, Oct 5, 2016 at 12:02 PM, Sotirios Dionysios I. Papadatos <
si.papadatos at edu.cut.ac.cy> wrote:

> 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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-- 
Thanks with regards
Kalyanashis Jana