AMBER Archive (2002)

Subject: Re: Constraints in Amber

From: David A. Case (case_at_scripps.edu)
Date: Tue Dec 03 2002 - 17:16:02 CST

On Tue, Dec 03, 2002, amber_at_heimdal.compchem.ucsf.edu wrote:

> Iam trying to run a simulation on a molecule in a binding pocket. Idealy I
> would like to pull on the molecule with a constant force so that I may
> calculate the response of the binding pocket. Sander has options for parabolic
> and linear forces but I don't seem to see any constant forces. Does Amber
> support simulations with constant forces if so how would sander implement
> them? Much Thanks in advance.

It should not be hard to modify the xconst() routine (in ene.f) to do what
you want. There is no pre-programmed option like this.

..good luck...dac 

-- 

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David A. Case                     |  e-mail:      case_at_scripps.edu
Dept. of Molecular Biology, TPC15 |  fax:          +1-858-784-8896
The Scripps Research Institute    |  phone:        +1-858-784-9768
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