implicit_solvent_ddm.restraints

Classes for Boresch, FlatBottom and conformational restraints.

Functions

conformational_restraints_template(...[, ...])
export_restraint(job, restraints)
get_conformational_restraints(job, ...)	Purpose to create a series of conformational restraint template files.
hello_job(job, config)
write_empty_restraint(job)
write_restraint_forces(job, ...[, ...])

Classes

BoreschRestraints(complex_prmtop, ...[, ...])	Impose Boresch orientational restraints on host-guest system.
FlatBottom(config[, memory, cores, disk, ...])	A receptor-ligand restraint using a flat potential well with harmonic walls.
RestraintMaker(config, boresch_restraints, ...)