[gmx-users] Pull group coordinates not expected in pullx files

[CROUZY Serge 119222]

Dear Gromacs users

I'm running umbrella sampling simulations using 2 reaction coordinates: 1 between protein chain A and protein chains BC and the other between chain D and same chains BC (harmonically restrained with DPOSRES)
Restraints along X only with 500 kj/mol force
Things run OK but when I use

gmx_mpi wham -it tpr-files.dat -if pullf-files.dat -o -hist -bins 500 -unit kCal -v
I get messages in the ouput like:

File umbrella0.tpr, 2 coordinates, geometry "distance", dimensions [Y N N], (1 dimensions)
Pull group coordinates not expected in pullx files.
crd 0) k = 500 position = 2.19717
crd 1) k = 500 position = 2.02589
Reading pull force file with pull geometry distance and 1 pull dimensions
Expecting these columns in pull file:
0 reference columns for each individual pull coordinate
1 data columns for each pull coordinate
With 2 pull groups, expect 3 columns (including the time column)
Found 12501 times and 2 force sets pullf-umbrella0.xvg

File umbrella1.tpr, 2 coordinates, geometry "distance", dimensions [Y N N], (1 dimensions) ...

Is this normal : what does this "Pull group coordinates not expected in pullx files", mean ??

Thanks


; Pull code
pull = yes
pull_ngroups = 3
pull_ncoords = 2
pull_group1_name = Chain_BC
pull_group2_name = Chain_A
pull_coord1_groups = 1 2
pull_coord1_type = umbrella ; harmonic biasing force
pull_coord1_geometry = distance ; simple distance increase
pull_coord1_dim = Y N N
pull_coord1_rate = 0.0
pull_coord1_k = 500 ; kJ mol^-1 nm^-2
pull_coord1_start = yes ; define initial COM distance > 0
pull_group3_name = Chain_D ; moving
pull_coord2_groups = 1 3
pull_coord2_type = umbrella ; harmonic biasing force
pull_coord2_geometry = distance ; simple distance increase
pull_coord2_dim = Y N N ; pull in X
pull_coord2_rate = 0.0
pull_coord2_k = 500 ; kJ mol^-1 nm^-2
pull_coord2_start = yes ; define initial COM distance > 0