From: Mark M Huntress (markmh_at_bgsu.edu)
Date: Tue Apr 21 2009 - 16:03:55 CDT
There are 2 different likely positions for a H on a carboxylic group in my protein, but I think one is more likely than the other. I have run 6 ns with the H in the unlikely position (it hasn't shifted) but I think I would like to move it before I restart my simulation. Can I just go into the .coor file and move it to the place I want it? Or does this introduce inconsistencies- (now the velocity for the H in the restart.vel file will not make sense). Is this OK? Will I introduce an error or something if I try this?
This archive was generated by hypermail 2.1.6 : Wed Feb 29 2012 - 15:52:39 CST