[gmx-users] Zero Potential of Mean Force with g_wham

[Susana Tomasio]

Dear all,

I am running umbrella sampling of a molecule through a lipid bilayer with
gromacs 4.5.1.
When I extracted the potential of mean force with g_wham I got zero for all
the windows.
Any ideas of why this is happening?

This is the command I used:
g_wham_4.5.1 -it tpr.dat -if pullf.dat -o -hist

And this is the pull code of my .mdp file:

; Pull code
pull                =  umbrella
pull_geometry       =  position
pull_dim            =  N N Y
pull_start          =  yes
pull_ngroups        =  1
pull_group0         =  Bilayer
pull_group1         =  Protein
pull_vec1           =  0 0 0
pull_init1          =  0 0 0
pull_rate1          =  0
pull_pbcatom0       =  1453
pull_pbcatom1       =  13187
pull_k1             =  3000     ;  kJ mol^-1 nm^-2
pull_nstxout        =  1000     ; every 2 ps
pull_nstfout        =  1000     ; every 2 ps

Thank you.
Best regards,

Susana
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