Free energy of conformational change

From: Branko (bdrakuli_at_chem.bg.ac.yu)
Date: Wed May 20 2009 - 06:15:57 CDT

Hallo Chris,

I am note the respond to Lixia, so I need something similar - to obtain
(only) the free energy of conformational change on small (flexible)
molecules in two explicit solvents. Using ABF on ver. 2.6 and defining
distance between two groups of atoms in studied molecule works without
problem, but using colvar on 2.7b1 (which offer plenty of possibility)
looks something more complicated. So, please if some example of
configuration file is available, let me know. 2.7b1 ug give more than
sufficient information, but I have no experiences with making of input
(configuration) for such calculations. Likely that all atoms in molecule
can be used for free energy of conformational change evaluation.
Thanks in advance

Branko

This archive was generated by hypermail 2.1.6 : Wed Feb 29 2012 - 15:50:59 CST