[gmx-users] Replica Exchange with Solute Tempering

佐藤 千夏 chika_s0825 at yahoo.co.jp
Thu Nov 6 07:29:34 CET 2014

Dear Colleagues,
In order to conduct the replica exchange with
solute tempering,
I prepared two potential files, Va and Vb
then I want to do Hamiltonian replica
exchange next.
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
init-lambda-state       =
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.
best regards,

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