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
[EMAIL PROTECTED] [EMAIL PROTECTED] http://folding.bmc.uu.se
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