ABF calculations: Jacobian term describing geometry entropy

From: chengh_at_ringo.chem.pitt.edu
Date: Mon Aug 23 2010 - 08:13:37 CDT

Hi all,

"HideJacobian no" is a default implementation in the ABF calcultions.

Does anybody knows the advantage to include this Jacobian term in the PMF
calculations using ABF?

For calculating a 1D PMF along the z-direction, is there any necessary to
include this Jacobian term?

Many thanks,

Mary

Department of chemistry
University of Pittsburgh
Pittsburgh, PA 15260

This archive was generated by hypermail 2.1.6 : Wed Feb 29 2012 - 05:23:10 CST