I edit the delta charges for a perturbation so that
the final molecule has a total charge of 1.0 while the
inital molecule has a total charge of 0.0. The
hydroxide group disappearing during the simulation has
a net charge of -0.743207. So I set the delta as
0.743207 and atom types for oxygen and hydrogen as DO
and DH. However when I try to save the top and crd
files, leap gives an error message: "the perturbed
charge: 1.494397 is not integral." Interestingly if I
reset the delta as the original -0.7743207, everything
seems fine.
Can anyone confirm this and explain why? Thanks.
Eric
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Received on Fri Feb 25 2005 - 01:53:03 PST
