[gmx-users] AWH with multiple parallel simulations
gmx3 at hotmail.com
Thu Mar 28 15:54:36 CET 2019
Indeed, the former can be very beneficial, even in the case all replicas start at the same point.
The latter is an interesting idea (even better when using REST instead of T-REMD), but would require adaption of the exchange criterion. Just exchanging ignoring the bias will likely give completely incorrect results.
From: gromacs.org_gmx-users-bounces at maillist.sys.kth.se <gromacs.org_gmx-users-bounces at maillist.sys.kth.se> on behalf of Mark Abraham <mark.j.abraham at gmail.com>
Sent: Thursday, March 28, 2019 3:02 PM
To: gmx-users at gromacs.org
Cc: gromacs.org_gmx-users at maillist.sys.kth.se
Subject: Re: [gmx-users] AWH with multiple parallel simulations
The former is definitely an intended use case. We observe great efficiency
improvements - even super-linear for adding just a second replica. While
the latter is likely useful in principle, I'm not sure offhand that it is
implemented, and I agree that in any case bias exchange would only be
physical between replicas at a common T.
On Thu, 28 Mar 2019 at 14:28 Piotr Setny <p.setny at cent.uw.edu.pl> wrote:
> Dear GMX users and developers,
> I'm evaluating free energy profile along certain reaction coordinate. In a
> simplified test run I used the accelerated weight histogram method (AWH)
> and it worked pretty well. Now, for more complex system I intend to further
> enhance sampling by using multiple parallel simulations. I consider two
> - to use multiple AWH runs at single target temperature (T), each started
> at different point of the reaction coordinate and allow bias exchange,
> - to use multiple AWH combined with T-REMD, i.e. each AWH run at different
> T, allowing for T exchange but no bias exchange (I believe the latter would
> by unphysical in this case).
> Do you have any thoughts/recommendations concerning the efficiency and
> suitability of the two options?
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