[gmx-users] AWH with multiple parallel simulations

[Piotr Setny]

Great, many thanks for your answers!
Best,
Piotr

> On 28 Mar 2019, at 15:54, Berk Hess <gmx3 at hotmail.com> wrote:
> 
> Hi,
> 
> 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.
> 
> Cheers,
> 
> Berk
> 
> ________________________________
> 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
> 
> Hi,
> 
> 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.
> 
> Mark
> 
> 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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