[gmx-users] problem regarding gmx wham

san kumar ksan93259 at gmail.com
Mon Jun 24 21:13:43 CEST 2019

Dear all,

I am trying to use gmx wham to compute a potential of mean force. I
set the umbrella sampling options in the .mdp file as:

pull                    = yes
pull_ngroups            = 1
pull_ncoords            = 1
pull-print-components   = yes
pull-print-com          = yes
pull-print-ref-value    = yes
pull_group1_name        = chain_P
pull-coord1-origin      = 0.0 0.0 5.266
pull_coord1_dim         = N N Y
pull_coord1_type        = umbrella
pull_coord1_geometry    = distance
pull_coord1_groups      = 0 1
pull_coord1_rate        = 0.0
pull_coord1_k           = 2092
pull_coord1_start       = yes

I have used the command line:

gmx wham -it tpr-files.dat -ix pullx-files.dat -o -hist -unit kCal

*Fatal error:*

*gmx wham cannot read pullx files if the components of the coordinate
was written.*I really cannot think of why is it giving me that? Any
kind of advice/suggestions will be deeply appreciated.

Thanks in advance,

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