Can I calculate the bending force in mid of simulation?

[Avishek Kumar]

Hi,

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.

Regards,

Avishek Kumar

[Joshua Anderson]

Avishek,

As the documentation (https://hoomd-blue.readthedocs.io/en/v3.10.0/module-md-angle.html) says:

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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