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
--
==================================================================
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
10550 N. Torrey Pines Rd. | home page:
La Jolla CA 92037 USA | http://www.scripps.edu/case
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Received on Tue Dec 03 2002 - 15:16:02 PST
