IMLCV.scheme#

Module Contents#

Classes#

Scheme

base class that implements iterative scheme.
class IMLCV.scheme.Scheme(Engine: IMLCV.base.MdEngine.MDEngine, folder='output')[source]#

base class that implements iterative scheme.

Parameters:

  • format (String) – intermediate file type between rounds

  • CVs – list of CV instances.

static from_rounds(rounds: IMLCV.base.rounds.Rounds) → Scheme[source]#
abstract MTDBias(steps, K=None, sigmas=None, start=500, step=250)[source]#

generate a metadynamics bias.

FESBias(**kwargs)[source]#

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

grid_umbrella(steps=10000.0, k=None, n=8, max_grad=None)[source]#
new_metric(plot=False, r=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]#
update_CV(cvd: IMLCV.base.CVDiscovery.CVDiscovery, chunk_size=None, samples=2000.0, plot=True, **kwargs)[source]#
abstract save(filename)[source]#
abstract classmethod load(filename)[source]#