[gmx-users] Free Energy Calculation: dVpot/dlambda is always zero
reach.anirban.ghosh at gmail.com
Fri Nov 26 14:07:44 CET 2010
I am trying to run free energy calculation and for that in the md.mdp file I
am keeping the following option:
; Free energy control stuff
free_energy = yes
init_lambda = 0.0
delta_lambda = 0
sc-sigma = 0.3
But still I find that in my log file the values for dVpot/dlambda is always
coming to be zero.
What I am doing wrong?
Any suggestion is welcome. Thanks a lot in advance.
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