Re: [AMBER] How to apply extra dihedrals

From: Bill Ross <>
Date: Tue, 16 Mar 2010 20:57:03 -0700 (PDT)

> This will override the wild-card definitions in the parm file. This
> is because this parameter was defined last. If, for instance, you did
> not use a -3 for the first line, then the second line would overwrite
> the first (because a positive value in the last column tells leap to
> terminate the series). However, for those dihedrals that the
> wild-cards match that your definition above does not, those will still
> take the values defined by the wild-card.

The handling of multiplicities complicates this picture if memory
of leap's algorithms is accurate. Leap's assignment of dihedrals is
one of the most complicated bits of code that I have worked on.


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Received on Tue Mar 16 2010 - 21:00:04 PDT
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