AMBER Archive (2004)

Subject: Re: AMBER: How to choose force constant?

From: David A. Case (
Date: Wed May 05 2004 - 17:00:14 CDT

On Tue, May 04, 2004, wrote:

> I am new to simulation and AMBER. I carry out some researches on the
> conformers of the surfactants on the surface. The problem is how to make
> restraints for them to disable changing of the torsional angle.

For this, you probably want torsion restraints, in the "NMR" section of
sander. Use the smallest force constant that still keeps the torsions
as close to their targets as you need them to be.

...good luck....dac

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