[gmx-users] umbrella sampling

[rose rahmani]

Hello,

I'm beginner in GROMACS. I'm trying to do umbrella sampling, but
profile.xvg file has nan value! i don't really know why this happens?
 This is md_umbrella.mdp.

; Pull code
pull                    = umbrella
pull_ngroups            = 1
pull_group0             = MX
pull_group1             = Protein
pull_geometry           = direction
pull_vec1               = 0 0 1
pull_dim                = N N Y
pull_rate1              = 0.0
pull_k1                 = 5000
pull_start              = yes
pull_nstxout            = 50

Best regards
Rose