Tutorial-l Mailing List

From: Leonardo Darre (lrdarre_at_gmail.com)
Date: Wed Apr 15 2015 - 17:10:33 CDT

First, I would like to thank the authors of the tutorial for preparing such
a comprehensive material.

Second, I have a few questions about the alchemical route I would very much
appreciate if you could give me some guidance with.

About the Restraints.in file for the Alchemy:Bound step, a width=0.1 and
forceConstant=10 is proposed but that would be inconsistent with a distance
force constant of 10 Kcal/molA^2, Moreover, considering that in the
Restraints-01.in or Restraints-02.in files of the Restraints:Bound step the
width is set to 1, I am guessing the 0.1 value in the Alchemy:Bound files
is wrong, is that correct?

Also I wanted to ask why is the extendedLagrangian option activated in the
Alchemy:Bound?

Thank you very much in advance

Leonardo

**
** Visit http://www.greatcircle.com/majordomo/ for more info on majordomo
**