From: Norman Geist (norman.geist_at_uni-greifswald.de)
Date: Tue May 31 2016 - 04:24:52 CDT
Doing an equilibration doesn’t make sense in a REMD at all, since it’s its aim to be independent of the starting structure. What you can do to set up REMD simulations easier without need to prepare the systems, is to add a minimization to each replica. This would need to be implemented in replica.namd. But you should rotate the DCDfile option before minimization, and afterwards back to the production name in order to not have the minimization frames in the normal DCDs since this will mess up sortreplicas and the history files.
I’ve done this already and can supply you the code changes necessary ;)
Norman Geist
Von: owner-namd-l_at_ks.uiuc.edu [mailto:owner-namd-l_at_ks.uiuc.edu] Im Auftrag von Horia Jalily Hasani
Gesendet: Montag, 30. Mai 2016 18:28
An: namd-l_at_ks.uiuc.edu
Betreff: namd-l: Replica Exchange: Equilibrating at each temperature
Hi,
I wish to implement a step during REMD, to equilibrate each replica at its own temperature before starting the swaps.
Considering I have the following 3 files, I am not sure which one should be modified and how should it be done:
replica.conf
_base.namd
replica.namd
Your response is much appreciated.
Regards,
Horia
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