bond breaking during a simulation

[Ryan Collanton]

Many use cases exist for implementing breakable bonds, say when they get long enough. One example is calculation of mechanical properties. Does HOOMD currently support this without exiting the simulation, checking the current state, and modifying the topology accordingly in Python? If not, what would it take to support this? 

[Joshua Anderson]

Ryan,

HOOMD does not currently support breaking individual bonds.

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Joshua A. Anderson, Ph.D.

Research Area Specialist, Chemical Engineering, University of Michigan

On Oct 29, 2023, at 11:38 PM, 'Ryan Collanton' via hoomd-users <hoomd...@googlegroups.com> wrote:

Many use cases exist for implementing breakable bonds, say when they get long enough. One example is calculation of mechanical properties. Does HOOMD currently support this without exiting the simulation, checking the current state, and modifying the topology accordingly in Python? If not, what would it take to support this? 

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