debeshmandal

Currently there is no space between [source] and a function or class declaration. e.g. (copied text): ### class MyClass(args)[source]¶ Maybe a space/set of spaces could be added/the [source] text could...

Recentre atoms based on centre-of-mass of topology

8

Is it possible to recentre the whole system so that all of the particles a translated by a distance vector `[x, y, z]` so that a single topology's centre of...

Python - Disable all reactions for a simulation run and then enable them later in the same object

1

Is it possible to run simulations without any reactions occurring for equilibration purposes. e.g. something like: ```python # get Simulation object simulation = system.simulation() # equilibrate simulation.evaluate_topology_reactions = False simulation.reaction_handler...