AMBER Archive (2005)

Subject: Re: AMBER: External Electric Field

From: David A. Case (case_at_scripps.edu)
Date: Wed Feb 02 2005 - 12:08:59 CST

On Tue, Feb 01, 2005, Brandon Tefft wrote:

> Can someone please explain how I can
> add an external electric field or attach a force to a
> group of atoms in Amber?

You will have to do some programming yourself. The easiest thing is probably
to modify the xconst() function (in ene.f) to change harmonic forces on
a given group of atoms into the forces that would be arising from the external
field.

....good luck..dac

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