From: Lu Hong (lhong16_at_wabash.edu)
Date: Mon Jul 21 2014 - 11:25:25 CDT
I'm using version 2.9 compiled from the source file and I don't think I modified the umbrella.namd script in any way. Would you mind sharing the method that you used to exchange both the center and force constant?
From: Sunhwan Jo [sunhwan_at_uchicago.edu]
Sent: Monday, July 21, 2014 10:30 AM
To: Lu Hong
Subject: Re: namd-l: exchange force constants
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.
This archive was generated by hypermail 2.1.6 : Wed Dec 31 2014 - 23:22:37 CST