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

David spoel at xray.bmc.uu.se
Fri Sep 26 20:31:01 CEST 2003

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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David van der Spoel, PhD, Assist. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596,  	75124 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://xray.bmc.uu.se/~spoel

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