Hello,
Is there a reason why the 1-4 vdw and 1-4 electrostatic scaling factors,
sncb and scee, are able to be set by the user? Under what physical
conditions
would a user be changing these, i.e. applying an electric field or something
like that?
One of the developers pointed out that the values are wrong if they are
changed from the defaults because amber force fields were fit to those
values
so it wouldn't be amber if they were changed. So would the artificial
conditions
set by changing these be physically wrong or just algorithmically wrong with
respect to derived force fields? Or, do they just have no meaning off the
defaults?
Thanks.
-Julie
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Received on Mon May 23 2005 - 09:53:01 PDT
