From: Alexander Predeus (predeus_at_gmail.com)
Date: Tue Oct 12 2010 - 15:44:20 CDT
I'm trying to implement certain modifications to colvar module that
would allow me to use it in Hamiltonian replica exchange, with one or
two colvars being a biased coordinate.
I'm not an experienced programmer and figuring out relationships
between various colvar-related classes seems quite challenging so
Would someone (briefly) outline the strategy how can one change
(reassign) harmonic bias force constant and/or bias center AT CERTAIN
STEP of the simulation?
I've done similar thing in GlobalMasterTMD successfully, but it gives
me a lot more trouble in case of a general colvar.
Thank you in advance,
- Alex Predeus
Michigan State University
This archive was generated by hypermail 2.1.6 : Wed Feb 29 2012 - 15:56:12 CST