meld.system.builders.spec.SystemSpec
- class meld.system.builders.spec.SystemSpec(solvation, system, topology, integrator, barostat, coordinates, velocities, box_vectors, builder_info=None)[source]
Bases:
objectA system specification.
- solvation
implicit or explicit
- system
the system to be modeled
- topology
the topology of the system
- integrator
the integrator to be used
- barostat
the barostat to be used
- coordinates
the initial coordinates of the system
- velocities
the initial velocities of the system
- box_vectors
the box vectors of the system
- builder_info
extra information about how the system was built
- __init__(solvation, system, topology, integrator, barostat, coordinates, velocities, box_vectors, builder_info=None)[source]
Methods
__init__(solvation, system, topology, ...[, ...])finalize()Finalize the system specification.
Attributes