Greetings,
I would also be interested in an example of using REST via Hamiltonian REMD
in the current gromacs build. I'm particularly interested in enhanced
conformational sampling of 160-270 residue proteins. As it stands, I've
been unable to achieve any appreciable exchange probability in coulom
Hi
I had tried using gromacs-4.6.1 to perform solute tempering. If you go
through terakawa's paper you have to describe the lambdas corresponding to
the temperatures. In your topology file define the params corresponding to
the two end states l=0 and l=1. Then define vdw, bonded and coulomb lambda
On Sat, Oct 26, 2013 at 06:06:59PM -0400, Michael Shirts wrote:
> 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 pl
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
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
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