From: Sunhwan Jo (sunhwan_at_uchicago.edu)
Date: Mon Jul 21 2014 - 09:30:08 CDT
Are you using umbrella.namd script shipped with NAMD source distribution? Last time I checked, the script allowed exchange of both center and force constant.
On Jul 21, 2014, at 8:50 AM, Lu Hong <lhong16_at_wabash.edu<mailto:lhong16_at_wabash.edu>> wrote:
I've been trying to implement a version of hamiltonian replica exchange in which each replica is subjected to a dihedral constraint that has a unique center as well as force constant. As per suggestions from previous emails, I have created individual config files for each replica to read in. And this method has worked well, until I discovered that NAMD will only exchange the center of each biasing potential, but not the associated force constant. Does anyone know of a way to work around it? Or is this an inherent limitation of NAMD? Thank you.
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