Dear Mish
First, the tutorial is NOT in vacuum, it is in implicit solvent (igb=5).
Second, for explicit solvent REMD you want the same cutoff as you would
use for explicit solvent regular MD. Just make sure you are familiar
with the quircks of explicit solvent MD before trying to go into REMD.
Adrian
On 6/8/11 10:20 AM, mish wrote:
> Hi:
> A short question related to tutorial 7 " Replica Exchange Simulations with
> AMBER 10" in the amber website. Authors use no cut off for simulation in
> vacuum. What about the non-bonded cutoff in the case of REMD in explicit
> solvent ?
>
> Sincerely
> Mish*
> *
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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 Wed Jun 08 2011 - 01:30:07 PDT
