[gmx-users] free energy for converting DUM into Ar
ichorny at maxwell.compbio.ucsf.edu
Fri Sep 26 22:39:01 CEST 2003
I understand how to calculate the free energy between the dummy and the
soft-core state. How do I the get the free energy difference between the
soft-core state and the argon atom.
On Fri, 2003-09-26 at 13:29, David wrote:
> On Fri, 2003-09-26 at 19:48, Ilya Chorny wrote:
> > 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.'
> You need to use the soft-core potentials to avoid a singularity in the
> potential. Check the manual..
> > Thanks
> > Ilya
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