mdtraj.load_prmtop¶
- mdtraj.load_prmtop(filename, **kwargs)[source]¶
Load an AMBER prmtop topology file from disk.
- Parameters:
filename (path-like) – Path to the prmtop file on disk.
- Returns:
top – The resulting topology, as an md.Topology object.
- Return type:
md.Topology
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')