[gmx-users] free energy: annihilation

[David van der Spoel]

Hi,

I'm trying to annihilate a complete DMSO box at constant volume. The 
dG/dlam values converge nicely but when I integrate the curve I get a 
Helmholtz energy that is almost exactly a factor of two different from 
the experimental value.

Am I forgetting something here? Should I treat the intramolecular 
degrees of freedom in a special manner? Currently I am only turning off 
the LJ and Coulomb terms. Should I turn off the angles and dihedrals as 
well?
-- 
David.
________________________________________________________________________
David van der Spoel, PhD, Assoc. 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://folding.bmc.uu.se
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