Re: exchange force constants

From: Sunhwan Jo (
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 <<>> wrote:

Dear All,

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.


This archive was generated by hypermail 2.1.6 : Thu Dec 31 2015 - 23:21:00 CST