Harmonic dihedral restraints

From: Christopher Rowley (crowl055_at_uottawa.ca)
Date: Mon May 07 2007 - 16:57:08 CDT

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Hi,
 
I'm trying to calculate the phi-psi free energy surface using NAMD and
wham-2d. wham-2d requires harmonic dihedral restraints, although the
restraints list in the NAMD manual are of a different form. Is it
possible to use harmonic dihedral restraints within NAMD?
 
Alternatively, is there a straightforward way to calculate a phi-psi
free energy surface using NAMD directly?
 
Christopher Rowley
Department of Chemistry
University of Ottawa
 

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