Re: AMBER: improper

From: Bill Ross <>
Date: Wed, 1 Oct 2003 10:21:03 -0700 (PDT)

> I see this in Leap documentation:
> "In Leap, improper torsions defined in prep input files are
> ignored. When an atom is connected to three other atoms, the
> force field currently loaded is searched for impropers
> corresponding to the types of the four atoms; any impropers
> found are applied."
> Does it mean I don't need add any impropers when I make a
> prep input file for a new residue?


> but how do I know if the improper torsions that need for a
> new residue are in the force field?

Inspect your molecule and identify the impropers you want.
Now look at the types of the atoms in those impropers, and
check the force field to see if the impropers are there.

Bill Ross

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Received on Wed Oct 01 2003 - 18:53:00 PDT
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