[gmx-users] Replica Exchange with Solute Tempering
chika_s0825 at yahoo.co.jp
Thu Nov 6 07:29:34 CET 2014
In order to conduct the replica exchange with
I prepared two potential files, Va and Vb
then I want to do Hamiltonian replica
I saw the following page;
But, currently, I am not able to use the Vb
file, with the options,
free-energy = yes
sc-power = 1
sc-sigma = 0.3
sc-alpha = 1.0
couple-intramol = no
couple-lambda1 = vdwq
couple-lambda0 = none
fep-lambdas = 0.0 0.1 0.2 0.3 0.4 0.5 0.6 0.7
0.8 0.9 1.0
Is it correct to use these options?
How can I use both files describing the two
states A and B
(when I couple to free energy
calculation with lambda parameter) ?
The version of GROMACS used is 4.6.6.
Thank you in advance.
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