Standard binding free energy protein-ligand (ABF)

From: philippe Bourly (philippe.bourly20_at_gmail.com)
Date: Thu Aug 15 2019 - 06:10:48 CDT

Hello,

I am sorry for the last email, apparently you received only one part of my
message.

I would like to calculate the standard binding free energy between a
peptide and a protein using the same method as the NAMD protein-ligand
tutorial.

I saw that the colvars 'polarTheta' and 'PolarPhi' are available on
NAMD2.13. Is it the same polar angles described in the tutorial (they used
the "dihedral" keywords on the tutorial)? What about the Euler angles
(Theta,Phi and Psi)? Are they available too on this new version of NAMD?

Thank you,

Philippe

This archive was generated by hypermail 2.1.6 : Wed Dec 04 2019 - 23:20:55 CST