This section is dealing with specific types of trajectory editors performed by MDANSE. If you are not sure where these fit into the general workflow of data analysis, please read Workflow.

Editors

Center Of Masses Trajectory

The center of mass trajectory (COMT) analysis consists in deriving the trajectory of the respective centres of mass of a set of groups of atoms. In order to produce a visualizable trajectory, MDANSE assigns the centres of mass to pseudo-hydrogen atoms whose mass is equal to the mass of their associated group. Thus, the produced trajectory can be reused for other analysis. In that sense, COMT analysis is a practical way to reduce noticeably the dimensionality of a system.

Trajectory Editor

It is a general-purpose tool for writing out a new trajectory with contents different to the input one.

At the moment, the main applications include:

• molecule detection,

• setting unit cell parameters,

• setting partial charges,

• removing or transmuting atoms,

• removing frames.