[gmx-users] lambda dependence for free energy calc
ichorny at maxwell.compbio.ucsf.edu
Fri Sep 12 22:47:00 CEST 2003
Why is the Lambda dependence on the on the potential non linear? (.i.e.
(1-Lambda).5 ka(r-(1-Lambda)ra)^2+ Lambda*.5 kb(r-Lambda*rb)^2 vs.
(1-Lambda).5 ka(r-ra)^2+ Lambda*.5 kb(r-rb)^2). The latter possibility
would allow me to do use a statistical perturbation approach when
calculating free energy but the former only allows for slow growth( is
Also is there a way to turn off the C6 contribution to the Lennard Jones
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