AMBER Archive (2003)

Subject: AMBER: Fxnal form of NMR-style restraints

From: Kristina Furse (kristina.e.furse_at_vanderbilt.edu)
Date: Thu Aug 28 2003 - 16:41:56 CDT

Hi all-

>From the AMBER 7 manual, in Sander section 4 describing the implementation of
restraints (DISANG file) it says the following:

r1 <= R < r2 Parabolic, with force constant k2. E=0 at R=r2.
r2 <= R < r3 E=0.
r3 <= R < r4 Parabolic, with force constant k3. E=0 at R=r3.

Does this mean the "parabolic" part is of the form E=k(x-xi)**2, and not
E=0.5k(x-x1)**2 harmonic oscillator?

Any response or suggestion for where in the code to look this up would be
greatly appreciated!

Kristina

****************************************************
Kristina E. Furse
Department of Chemistry
Center for Structural Biology
Vanderbilt University
email: kfurse_at_structbio.vanderbilt.edu

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