AMBER Archive (2005)

Subject: AMBER: Does delta.charge mean "final charge" for a dummy atom?

From: Eric Hu (yhu_2003_at_yahoo.com)
Date: Thu Feb 24 2005 - 19:22:23 CST

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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