[gmx-users] REMD simulation
Kenny Bravo Rodriguez
kenny at mpi-muelheim.mpg.de
Mon Nov 19 17:54:07 CET 2012
i am trying to performed REMD simulations using Gromacs.
My question is concerning the temperature distribution and the number of
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
More information about the gromacs.org_gmx-users