Cassandra File Writers

Cassandra Molecular Connectivity format.

https://cassandra-mc.readthedocs.io/en/latest/guides/input_files.html#molecular-connectivity-file

mbuild.formats.cassandramcf.write_mcf(structure, filename, angle_style, dihedral_style, lj14=None, coul14=None)

Output a Cassandra molecular connectivity file (MCF).

Outputs a Cassandra MCF from a Parmed structure object.

Parameters:

structureparmed.Structure

ParmEd structure object

filenamestr

Path of the output file

angle_stylestr

Type of angles. ‘fixed’ and ‘harmonic’ are valid choices

dihedral_stylestr

Type of dihedrals. ‘harmonic’, ‘OPLS’, ‘CHARMM’, and ‘none’ are valid choices

lj14float

Scaling factor for LJ interactions on 1-4 pairs

coul14float

Scaling factor for Coulombic interactions on 1-4 pairs

Notes

See https://cassandra.nd.edu/index.php/documentation for a complete description of the MCF format.