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

[Ilya Chorny]

I figured it out.

Thanks for your help David!!!!

Ilya


On Fri, 2003-09-26 at 13:38, Ilya Chorny wrote:
> 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.
> 
> Ilya
> 
> 
> 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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