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TeamOverkill / md

Molecular Dynamics
MIT License
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Minimisation option #9

Closed SHervoe-Hansen closed 6 years ago

SHervoe-Hansen commented 6 years ago

A minimisation program may be required in order to fix bad contacts in the initial configuration. I suggest we just utilise steepest decent for this. This can already be seen for the magnetic particle system with Anderson thermostat.

slaymuel commented 6 years ago

Added a simple minimisation which removes overlap between atoms at the start of a simulation. I suggest we skip the "real" minimisation until we have properly determined that we really need it.