Hybrid HPMC and MD

[Xinyan Yang]

I'm running HPMC simulations for particles (set up with Convexpolyhedronunion). I want to keep exploring the sampled conformation after the MC run using rigid-body MD simulations. Is there any way to do hybrid MC and MD for this particle in HOOMD? And it seems there is no user-defined pair potential for MD?

[Joshua Anderson]

Xinyan Yang,

When you switch from MC to MD, you need to add the constituent particles to the system state and use constrain-rigid to enforce the rigid bodies. When switching from MD to MC, you need to remove the constituent particles from the simulation state. In MD, you can compile user-defined pair potentials. See the example here: https://github.com/glotzerlab/hoomd-blue/tree/trunk-patch/example_plugins/pair_plugin

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Joshua A. Anderson, Ph.D.

Research Area Specialist, Chemical Engineering, University of Michigan

On Oct 31, 2023, at 1:34 PM, Xinyan Yang <xinyanya...@gmail.com> wrote:

I'm running HPMC simulations for particles (set up with Convexpolyhedronunion). I want to keep exploring the sampled conformation after the MC run using rigid-body MD simulations. Is there any way to do hybrid MC and MD for this particle in HOOMD? And it seems there is no user-defined pair potential for MD?

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