Can I calculate the bending force in mid of simulation?

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Avishek Kumar

Mar 16, 2023, 12:22:14 AM3/16/23
to hoomd-users

I added the particles in the middle of the simulation, specified the triplets, and now need to calculate the bending force. How can I proceed with it?

I have a simulation box with particles added to it and have specified the triplets to calculate the bending potential. Later, I added more particles to the box in the middle of the simulation and needed to instruct HOOMD to calculate the bending potential again. But I don't know how I can do it. Is it possible to again calculate the bending potential in the middle of the simulation at a given timestep?

Any suggestion will guide me in proceeding with the problem statement.

Avishek Kumar

Joshua Anderson

Mar 16, 2023, 7:24:59 AM3/16/23

Angle force classes apply a force and virial on every particle in the simulation state commensurate with the potential energy: U_\mathrm{angle} = \sum_{(i,j,k) \in \mathrm{angles}} U_{ijk}(\theta)
Each angle is defined by an ordered triplet of particle tags in the hoomd.State member angle_group. HOOMD-blue does not construct angle groups, users must explicitly define angles...

In other words, adding the new triplet(s) to the angle group is the only step you need to take.
Joshua A. Anderson, Ph.D.
Research Area Specialist, Chemical Engineering, University of Michigan

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