From: Austin B. Yongye (ybausty_at_yahoo.com)
Date: Tue Jan 26 2010 - 17:07:05 CST
When calculating the free energy profile along a reaction coordinate, is that the free energy for the entire system (solute and solvent)? I am not quite certain, given that the cartesian forces are acting only on the atoms in the reaction coordinates.
This archive was generated by hypermail 2.1.6 : Wed Feb 29 2012 - 15:55:22 CST