Yes, that is the plan
We 'separate' T and H-remds in the sense that Jason mentioned already.
T-remd uses the SAME hamiltonian for the replicas, and different
temperatures.
H-REMD uses different hamiltonians and same T.
The equations are different in these two sets but always the same
within. They require either two energies and two temperatures (T-remd)
or four energies and one temperature (H-remd)
One the multi-D remd is in place, you could imagine doing T-T-REMD
H-H-REMD, H-T-remd, etc etc.
I have not decided yet it it is worth our time to put Pressure-REMD,
which has its own set of equations.
As far as we can imagine, most exchanges one can invent fall into H-remd
in general, so it would be up to the developer to provide the exchange
code a proper set of energies. The rest is always the same.
Cheers
Adrian
On 4/8/11 3:31 PM, Sally Pias wrote:
> 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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--
Dr. Adrian E. Roitberg
Associate Professor
Quantum Theory Project, Department of Chemistry
University of Florida
on Sabbatical in Barcelona until August 2011.
Email roitberg.ufl.edu
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Received on Fri Apr 08 2011 - 07:00:03 PDT
