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SENPAI-Molecular-Dynamics / SENPAI

Molecular dynamics simulation software
https://senpaimd.org
GNU General Public License v3.0
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Invalid bond angle forces on PBC enforcement #5

Closed Chelsea486MHz closed 5 years ago

Chelsea486MHz commented 5 years ago

As a particle is relocated as part of PBC enforcement, the applied bond angle restoration force becomes invalid, introducing energy to the system and breaking the thermodynamics.

Chelsea486MHz commented 5 years ago

It actually dawned on me that this is perfectly normal.

While linear momentum is conserved in systems with PBCs enforced, angular momentum isn't conserved. The issue lies in moderating the kinetic energy of the system (thermo/barostats)