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

[Ilya Chorny]

Hi 

	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
atom.

Thanks


Ilya