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.structbio.vanderbilt.edu
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Received on Thu Aug 28 2003 - 22:53:02 PDT
