mdtraj.load_prmtop

mdtraj.load_prmtop(filename, \*\*kwargs)

Load an AMBER prmtop topology file from disk.

Parameters
filenamestr

Path to the prmtop file on disk.

Returns
topmd.Topology

The resulting topology, as an md.Topology object.

Notes

Deprecated fields in the prmtop file are not loaded. This includes the BOX dimensions, which should be stored in trajectory files instead of the prmtop for systems with periodic boundary conditions. Because ‘.binpos’ files do not store box dimensions, this means that unitcell information will be lost if you use .binpos + .prmtop files with MDTraj.

Examples

>>> topology = md.load_prmtop('mysystem.prmtop')
>>> # or
>>> trajectory = md.load('trajectory.mdcrd', top='system.prmtop')