[gmx-users] Question about COM-Pulling

[chris.neale at utoronto.ca]

The position of the reference group and the displacement of the pulled  
group from the reference group should be printed (although perhaps  
without the reference position if you are using absolute coordinate  
pulling, which is not recommended anyhow).

If you want some better advice, please be more specific and include  
cut and paste sections saying "I expected X at Y, but it was not in  
the file Z.xvg". you should also include your pull-code .mdp options  
and your grompp and mdrun commands.

Chris.

-- original message --

Dear users,

I've got a short question regarding com-pulling. From what I understand
Umbrella pulling is the same as AFM pulling using a harmonic potential.

Why is the position of the spring in the pullx.xvg not printed? One can
only find the vector between both pull groups. I looked into older
Gromacs manuals and in versions < 4 it seems as if this data is printed
to the pullx.xvg file or something similar.

With kind regards,
Christian

-- 
Christian Mücksch