uibcdf_systems.FreeParticle
- class uibcdf_systems.FreeParticle(n_particles=1, mass='16 amu', density=None, coordinates=None, box=None, pbc=False)[source]
Free particles
Free particles test system
- parameters
Dictionary with parameters to initializate the molecular system
- topology
Openmm topology
- Type
openmm.topology
- coordinates
Position of particles
- system
Openmm system
- Type
openmm.system
- __init__(n_particles=1, mass='16 amu', density=None, coordinates=None, box=None, pbc=False)[source]
Creating a new instance of FreeParticle
A new test system is returned with the openmm system of particles behaving freely -no potential external potential-.
- Parameters
n_particles (int) – Number of particles in the system
mass (unit.Quantity) – Mass of the particles (in unites of mass) # mass of CH4
Examples
>>> from uibcdf_test_systems import FreeParticle >>> from openmm import unit >>> free_particle = FreeParticle(n_particles=1, mass=16*unit.amu)
Methods
__init__([n_particles, mass, density, ...])Creating a new instance of FreeParticle
energy_minimization([platform_name, verbose])set_box(box)set_coordinates(coordinates)set_velocities(velocities)
