[gmx-users] Free Energy Calculation: dVpot/dlambda is always zero

Anirban Ghosh reach.anirban.ghosh at gmail.com
Fri Nov 26 11:07:30 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_alpha        =0.5
sc-power        =1.0
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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