[gmx-users] Replica exchange temp. distribution
Mark.Abraham at anu.edu.au
Wed Nov 19 09:17:11 CET 2008
sarbani chattopadhyay wrote:
> Hi everyone,
> I will like to do Replica exchange simulation on a
> peptide. We have a single
> machine with 4 cpus and the gromacs3.3.2 is installed.
> Thus I will be able to select only 4 temperature values. I came across
> the "T-REMD" caculator
> for temperature distributions . However over a high range of temperature
> there are more than
> 4, values given in the optimal tempearture distribution as obtained as
> an output from the "T-
> REMD" calculator.
> How to choose the best possible 4 temperature values.
Using explicit solvent with a low number of replicas will severely limit
the temperature space you can span while achieving exchanges in
accessible simulation times. See http://dx.doi.org/10.1021/ct800016r and
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