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.
Thanks in advance,
Sarbani
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