[gmx-users] Replica Exchange with Solute Tempering

[Michael Shirts]

Hi, all-

Rest essentially scales the solute-solvent interactions, but maintains
the solute-solute interactions. This can be done solely with
Hamiltonian replica exchange, which is in 4.6.  It's a bit tricky,
though.  We plan on having something that does this automatically in
5.0 or 5.1, but it's not there yet.

What do you intend to do?  It could be that there's a better way to do
what you want to do with Hamiltonian replica exchange, as well.



On Sat, Oct 26, 2013 at 3:52 PM, David Osguthorpe
<david.osguthorpe at gmail.com> wrote:
>
> Hi
>
> Ive been looking for a sample input for a REST simulation but
> so far have not been able to find one.
>
> Does anybody have an example to share?
>
> Ive seen the tutorial by Mark which mentions REST but I dont
> see this included in the archived examples.
>
> Am I missing something?
>
> Thanks for any help
>
> David
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