[gmx-users] Lambda Dependence when delta_lambda = 0
ichorny at maxwell.compbio.ucsf.edu
Thu Sep 11 22:30:01 CEST 2003
So in the case of a Ar in H2O where the potential is just a LJ. the
derivative for all Lambda is just the Difference in the potential
between two states as is shown by Eqn 4.78 in the manual. I am getting
numbers that are about 7500 KJ/mol for dh/dl. Doesn't that seem a little
large? Should not the difference in energy be negative when state B has
a smaller sigma(less by one angstrom) then state A?
here is an example of my output from dgdl.xvg.
More information about the gromacs.org_gmx-users