GROMACS version: 2021.2
GROMACS modification: No
I am trying to test a two dimensional AWH for the binding of a ligand to a dimeric macromolecule but I am getting this error:
Fatal error: No external provider for external pull potentials have been provided for 1 pull coordinates. The first coordinate without provider is number 2, which expects a module named 'awh' to provide the external potential.
These are the pull + AWH sections of my mdp file:
pull = yes pull_ngroups = 3 pull_group1_name = A pull_group2_name = B pull_group3_name = LIG pull_ncoords = 2 pull_coord1_geometry = distance pull_coord2_geometry = distance pull_coord1_groups = 1 3 pull_coord2_groups = 2 3 pull_coord1_type = external-potential pull_coord2_type = external-potential pull-coord1-potential-provider = awh pull-coord2-potential-provider = awh awh = yes awh-potential = convolved awh-share-multisim = yes awh-nstout = 1000 awh-nstsample = 10 awh-nsamples-update = 10 awh-nbias = 1 ; awh1-error-init = 5 awh1-equilibrate-histogram = yes awh1-share-group = 1 awh1-ndim = 1 awh1-dim1-coord-provider = pull awh1-dim1-coord-index = 1 awh1-dim1-force-constant = 128000 awh1-dim1-start = 0 awh1-dim1-end = 3 awh1-dim1-diffusion = 5e-5 ; awh2-error-init = 5 awh2-equilibrate-histogram = yes awh2-share-group = 1 awh2-ndim = 1 awh2-dim1-coord-provider = pull awh2-dim1-coord-index = 1 awh2-dim1-force-constant = 128000 awh2-dim1-start = 0 awh2-dim1-end = 3 awh2-dim1-diffusion = 5e-5
As far as I understand the external provider for external pull potentials have been provided for both pull coordinates, so I do not understand this error. Any help?