Well either you use more replicas or you reduce the temperature
range ...
There is no way around!
On Nov 19, 2012, at 5:54 PM, Kenny Bravo Rodriguez wrote:
Dear All,
i am trying to performed REMD simulations using Gromacs.
My question is concerning the temperature distribution and the
number of replica.
I need to run 24 replicas of my system with a temperature range of
290-400 K. How can I select the temperatures values for each replica?
I tried the server http://folding.bmc.uu.se/remd/index.php but for
my system it gives 50 replicas. If i try to take 24 evenly spaced
values from the obtained list of temperature then
the replicas do not exchange at all.
I am using Gromacs 4.5.5 and my system has 6862 water molecules and
535 atoms for the solute.
Thanks in advanced
Kenny
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