[gmx-users] how to set temperature-lambdas
qasimpars at gmail.com
Sat Jun 9 04:00:29 CEST 2018
I am confused about setting "temperature-lambdas" for free energy
calculations. I use a total of 15 lambda windows. In the mdp file, the
temperature should be 450 K at lambda = 0.5 and it symmetrically should go
to 300 K at both end states lambda=0 and lambda=1.
For this aim how should I set "temperature-lambdas" in the mdp file?
simulated-tempering = yes
sim-temp-low = 300
sim-temp-high = 450
simulated-tempering-scaling = linear
Any help will be appreciated.
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