[gmx-users] Pressure coupling incorrect number of values (I need exactly 2)-US simulation

[Alex Mathew]

Dear all,

In order to obtain the PMF diagram of a water molecule through membrane
protein channel, I set up a simulation system and try to run with
pull_coord1_geometry    = direction-periodic. To correct te error following
changes are made in the mdp file {error (Can not have dynamic box while
using pull geometry 'direction-periodic' (dim
z))}


Pcoupl          = Parrinello-Rahman
pcoupltype      = semiisotropic
tau_p           = 2.0
compressibility = 4.5e-5
ref_p           = 2.0

But now it shows
  Pressure coupling incorrect number of values (I need exactly 2), can
anyone tell me what changes I need to make


my pulling parameters

pull                    = yes
pull_ngroups            = 2
pull_ncoords            = 1
pull_group1_name        = Chain_B
pull_group2_name        = Chain_A
pull_coord1_type        = umbrella      ; harmonic biasing force
pull_coord1_geometry    = direction-periodic
pull-coord1-vec = 0 0 1
;pull-vec = 0 0 1     ; simple distance increase
pull_coord1_groups      = 1 2
pull_coord1_dim         = N N Y
pull_coord1_rate        = 0.01         ; 0.01 nm per ps = 10 nm per ns
pull_coord1_k           = 1000         ; kJ mol^-1 nm^-2
pull_coord1_start       = yes           ; define initial COM distance > 0