ABF with the RMSD colvar

From: George Patargias (gpat_at_bioacademy.gr)
Date: Tue Apr 15 2014 - 05:22:46 CDT


I am trying to set up an ABF calculation using the RMSD colvar. The atom
block of the colvar configuration file contains all the C-alpha atoms of a
protein complex that consists of 7 (non covalently linked) subunits.

I am trying to decide whether I need to exclude the wrapAll option (and
use only wrapWater) on the basis of the recommendations found here


I would really appreciate any tips on this


Dr. George Patargias
Postdoctoral Research Fellow
Biomedical Research Foundation
Academy of Athens
4, Soranou Ephessiou
115 27

Office: +302106597568

This archive was generated by hypermail 2.1.6 : Wed Dec 31 2014 - 23:22:21 CST