[gmx-users] Pull Code problems
gmx3 at hotmail.com
Tue Jan 13 12:41:43 CET 2009
You don't indicate which xvg file was 0, I guess pullf.xvg.
Could it be that you did not specify a force constant, meaning fc=0?
> From: genesup at gmail.com
> To: gmx-users at gromacs.org
> Date: Tue, 13 Jan 2009 14:26:47 +0300
> Subject: [gmx-users] Pull Code problems
> I am trying to run a pulling simulation with gromacs 4.0.2.
> I have appended the following pull code to the mdp file:
> ;-----------PULL CODE ---------------------
> pull = umbrella
> pull_geometry = direction
> pull_group0 = r_500
> pull_group1 = r_535
> pull_vec1 = -1.306 1.355 -0.319
> Where r_500 is the group I am expecting to be pulled,
> r_535 - the reference (the acid that is in fact in contact with
> I have left all remaining parameters with default values.
> The problem is that NOTHING HAPPENED! XVG file had 0.0000 throughout
> simulation indicating that distance between pull group and reference
> group was 0!
> 1/ What did I do wrong?
> 2/ Is there any pull code tutorial for gromacs 4 (not previous
> Thank you!
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