PMF via constrained dynamics in NAMD

From: satya work (satya.work_at_gmail.com)
Date: Mon Aug 31 2009 - 09:01:43 CDT

Hello,

What is the best way to set up constrained dynamics along a known reaction
coordinate to construct potential of mean force in NAMD? I want to constrain
a small molecule along the bilayer normal of a lipid bilayer and calculate
the PMF from water to bilayer center. I am running SMD calculations, but
also would like to use constrained dynamics if possible.

-Thanks
Satya

This archive was generated by hypermail 2.1.6 : Wed Feb 29 2012 - 15:51:26 CST