custom pulling path

From: Raul Alcantara (
Date: Wed Apr 19 2006 - 12:30:13 CDT


I have the following problem: I want to find the average work done to
pull a small ligand through the matrix of a protein... however the
possible escape path is not a straight line. So my question to any
people who have played with the source code is it worth my effort to
modify the code to do a pulling experiment in a curved path (would this
severely hurt performance) or would I just be better off by breaking the
curve into smaller linear segments and doing independent pulling
experiments for each of those.

Thank you

Raul E Alcantara
Washington University in St Louis
Center for Computational Biology
700 S Euclid Ave
Saint Louis MO 63110
Tel (314) 362-8778

This archive was generated by hypermail 2.1.6 : Wed Feb 29 2012 - 15:43:32 CST