meld.system.builders.grappa.builder.GrappaSystemBuilder
- class meld.system.builders.grappa.builder.GrappaSystemBuilder(options)[source]
Bases:
objectClass to handle building an OpenMM System using the Grappa force field.
- __init__(options)[source]
Initialize a GrappaSystemBuilder.
- Parameters
options (
GrappaOptions) – Options for building the system with Grappa.
Methods
__init__(options)Initialize a GrappaSystemBuilder.
build_system(topology, positions[, box_vectors])Build the OpenMM system using the Grappa force field.
Attributes
options- build_system(topology, positions, box_vectors=None)[source]
Build the OpenMM system using the Grappa force field.
- Parameters
topology (
Topology) – OpenMM Topology object.positions (
Quantity) – Initial positions for the system.box_vectors (
Optional[Quantity]) – Optional periodic box vectors.
- Return type
- Returns
A SystemSpec object.