Expand description
Related to storing snapshots (also known as trajectories) of MD runs.
Structs§
- Hydrogen
Bond - Used for visualizing hydrogen bonds on a given snapshot.
- Snapshot
- This stores the positions and velocities of all atoms in the system, and the total energy. It represents the output of the simulation. A set of these can be used to play it back over time. We save load and save this to disk in the __ format.
- Snapshot
Energy Data - Pressure, temperature, energy, etc. Could also be described as thermodynamic properties.
- Snapshot
Handlers - For saving snapshots.
Enums§
- HBond
Atom Type - Used for visualizing hydrogen bonds on a given snapshot.
Functions§
- gromacs_
frames_ to_ ss - Convert GROMACS trajectory frames into
Snapshotvalues. This converts positions in nm and velocities in nm/ps to Å, and Å/ps - ss_
to_ gromacs_ frames - Convert
Snapshotvalues into GROMACS trajectory frames.