can I change coordinate before restart?

From: Mark M Huntress (
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?

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