Re: [gmx-users] Umbrella sampling and WHAM along a curved pathway?

Hi, Jochen, Thanks a lot for your reply. I looked at the example header provided by g_wham -h. I just wonder if you can answer some more questions for me. The example header is # UMBRELLA 3.0 # Component selection: 0 0 1 # nSkip 1 # Ref. Group 'TestAtom' # Nr. of pull groups 2 # Group 1

Re: [gmx-users] Umbrella sampling and WHAM along a curved pathway?

Hi, since there is no pull type for curved pathways, you have to generate the gmx3-type pdo files from your simlation output and use these in g_wham (g_wham -ip). See g_wham -h for a example header of a pdo file. Cheers, Jochen Am 2/14/12 5:53 PM, schrieb HAO JIANG: Dear all, I would

[gmx-users] Umbrella sampling and WHAM along a curved pathway?

Dear all, I would like to calculate the PMF along a curved reaction pathway using umbrella sampling. I just wonder if it is appropriate to use g_wham to extract the PMF along the curved pathway? Any help would be appreciated. Hao Jiang -- gmx-users mailing listgmx-users@gromacs.org