[gmx-users] Umbrella sampling multiple pull groups

Sabine Reisser sabine.reisser at kit.edu
Fri Mar 9 15:52:52 CET 2012

Hi everyone,

I'm trying to fold an unfolded peptide to a helix via umbrella sampling. 
I've defined 21 pulling groups, the C-Alpha atoms of the peptide, and i 
am restraining the distance between these groups and the COM of the 
whole peptide.
After the first two steps I used g_wham to create a potential profile, I 
attached it. Here, there is one coordinate z on the x-axis which must 
somehow represent all 21 distances.
I would like to know the relation between this coordinate z and my 21 
pulling groups.

It would be great if someone could help.

With best regards

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