sarbani chattopadhyay wrote:
Hi,
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.
Mark
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