Re: [gmx-users] Umbrella sampling multiple pull groups

Hi, somebody have an idea about this? Cheers Sabine 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

[gmx-users] Umbrella sampling multiple pull groups

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