[gmx-users] AWH with multiple parallel simulations

Mark Abraham mark.j.abraham at gmail.com
Thu Mar 28 15:06:12 CET 2019


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
> options:
> - 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?
> Best,
> Piotr
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