[gmx-users] Umbrella sampling multiple pull groups

Sabine Reisser sabine.reisser at kit.edu
Wed Mar 14 17:58:46 CET 2012


somebody have an idea about this?


On 03/09/2012 03:52 PM, Sabine Reisser wrote:
> 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
> Sabine

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