[gmx-users] Replica exchange temp. distribution
Mark.Abraham at anu.edu.au
Wed Nov 19 12:05:51 CET 2008
sarbani chattopadhyay wrote:
> I do understand that reducing the number of replicas will limit my
> temperature space,
> but gromacs 3.3.2 can run 1 replica per node. Thus having 4 nodes , I
> can have only 4
> replicas. Thus in case I want to span a temperature space of 313K to
> 333K using only 4
> replicas, is there any possible method by which I can choose 4 optimal
> temperature values,
> maintaining a decent exchange-probability value?
The GROMACS manual and the website you cited both deal with this issue.
An exponential distribution of T is normal for NVT, so find x such that
313 * x^3 = 333.
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