AMBER: Fxnal form of NMR-style restraints

From: Kristina Furse <>
Date: Thu, 28 Aug 2003 16:41:56 -0500

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 E. Furse
Department of Chemistry
Center for Structural Biology
Vanderbilt University

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Received on Thu Aug 28 2003 - 22:53:02 PDT
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