On Thu, Apr 7, 2011 at 11:21 AM, Jason Swails <jason.swails.gmail.com> wrote:
> The multi-D-REMD should be this generalized functionality. For a
> generalized, N-dimensional replica exchange simulation, I can't see how more
> exchanges than just basic T-REMD (where only T exchanges because the rest of
> the hamiltonian is the same) and H-REMD (where the coordinates exchange and
> recalculate energies, so we have 4 energies total) could be needed to make
> it as general as possible (and then just allow for an arbitrary number of
> exchanging dimensions).
Would multiple dimensions of H-REMD without T-REMD be possible? -- for
example, exchanging along two restrained reaction coordinates but not
exchanging temperatures?
This sounds exciting!
Sally Pias
---
Postdoctoral Associate, Simmerling Group
sallypias.gmail.com
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Received on Fri Apr 08 2011 - 07:00:02 PDT
