[gmx-users] mdrun with multi option

[Mark Abraham]

Hi,

gmx mdrun -multidir is a good way to run a group of similar but otherwise
uncoupled simulations - they remain uncoupled unless you choose something
that couples them, such as replica exchange. gmx mdrun -multi is a bit less
reliable with output files.

Mark

On Wed, Jun 7, 2017 at 12:34 PM Debdip Bhandary <
debdip.bhandary at mv.uni-kl.de> wrote:

> Dear Users,
>
> I have doubts regarding simulating multiple systems using mdrun '-multi'
> option.
>
> I have seen that people have used this option for replica exchange (with
> '-replex' option, of course) where information are exchanged between the
> systems. In case of different systems (such as different windows in
> Umbrella sampling simulations, liquid water systems at different
> temperatures, etc.), as per my understanding (from user manual), there
> is no exchange of information between the systems and simulations are
> run without any influence of each other. Am I correct here? or is there
> any issue when different systems are simulated using -multi/multidir
> options? Any information regarding this would be appreciated.
>
> Thank you in advance.
>
> Best regards,
> Debdip Bhandary
>
>
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