[gmx-users] free energy for converting DUM into Ar

Ilya Chorny ichorny at maxwell.compbio.ucsf.edu
Fri Sep 26 19:50:01 CEST 2003


	Can someone give me some advice about calculating the free energy for
mutating a Dummy atom into an Argon atom. I am doing a slow growth
method but the dH/dlambda is really high when lambda is equal to 0. The
results become ok as soon as lambda is on the order of .0001 but I don't
exactly know how to deal with the initial introduction of the argon



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