IMLCV package#

Subpackages#

Submodules#

IMLCV.scheme module#

class IMLCV.scheme.Scheme(Engine, folder='output')[source]#

Bases: object

base class that implements iterative scheme.

Parameters:

  • format (String) – intermediate file type between rounds

  • CVs – list of CV instances.

FESBias(**kwargs)[source]#

replace the current md bias with the computed FES from current round.

MTDBias(steps, K=None, sigmas=None, start=500, step=250)[source]#

generate a metadynamics bias.

static from_rounds(rounds)[source]#
Return type:

Scheme

grid_umbrella(steps=10000.0, k=None, n=8, max_grad=None)[source]#
inner_loop(rnds=10, init=500, steps=50000.0, K=None, update_metric=False, n=4, samples_per_bin=500, init_max_grad=None, max_grad=None, plot=True)[source]#
classmethod load(filename)[source]#
new_metric(plot=False, r=None)[source]#
save(filename)[source]#
update_CV(cvd, chunk_size=None, samples=2000.0, plot=True, **kwargs)[source]#

Module contents#

summary IMLCV is still underdevelopement.