[gmx-users] regarding parallel tempering replica exchange

[Kumar Meena, Santosh]

Dear all,


I would like to do parallel tempering replica exchange with 6 replicas, but I am not getting the different variables to be used in md.mdp files (in all the 6 mdp files ). I suppose, I have to make free-energy = yes and simulated-tempering =yes but then what values should I use for other parameters  for example for init-lambda ,  init-lambda-state and temperature-lambdas (see below). Could you please provide the mdp files for parallel tempering replica exchange for temperature ranging 300-550 K.

; Free energy variables
free-energy              = yes
couple-moltype           = 
couple-lambda0           = vdw-q
couple-lambda1           = vdw-q
couple-intramol          = no
init-lambda              = -1
init-lambda-state        = -1
delta-lambda             = 0
nstdhdl                  = 50
fep-lambdas              = 
mass-lambdas             = 
coul-lambdas             = 
vdw-lambdas              = 
bonded-lambdas           = 
restraint-lambdas        = 
temperature-lambdas      = 
calc-lambda-neighbors    = 1
init-lambda-weights      = 
dhdl-print-energy        = no
sc-alpha                 = 0
sc-power                 = 1
sc-r-power               = 6
sc-sigma                 = 0.3
sc-coul                  = no
separate-dhdl-file       = yes
dhdl-derivatives         = yes
dh_hist_size             = 0
dh_hist_spacing          = 0.1



; simulated tempering variables
simulated-tempering      = yes
simulated-tempering-scaling = geometric
sim-temp-low             = 300
sim-temp-high            = 550
sim-temp-high            = 300

Regards,
Santosh