Hi ALL, 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. Regards, Anirban
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