search

glotzerlab / hoomd-blue

Molecular dynamics and Monte Carlo soft matter simulation on GPUs.
http://glotzerlab.engin.umich.edu/hoomd-blue
BSD 3-Clause "New" or "Revised" License
329 stars 127 forks source link

MD simulation of patchy particles #320

Closed joaander closed 6 years ago

joaander commented 6 years ago

Original report by Yuan-Chao (Bitbucket: Yuan-Chao, GitHub: Yuan-Chao).

Dear Colleague,

Can we use Hoomd-blue to study patchy particles in molecular dynamics simulation? Here is a reference: https://aip.scitation.org/doi/10.1063/1.4914370 (Fig. 1). Patchy particles are useful model systems to study the directional/covalent bonds in material science. In my case, I want to use patchy particles to study the role of covalent bonds of metal-metalloid interaction in determining the properties of amorphous materials.

Thank you very much for your consideration.

Best Regards,

Yuanchao

joaander commented 6 years ago

Yes, HOOMD-blue is capable of simulations of systems of particles with arbitrary anisotropic potentials. You could eaily implement plugin with an anistropic pair potential that computes the force and torque for the model you are interested in.

I would suggest that you contact the hoomd-users group where a large community of users supports each other. They can offer suggestions on how to implement a plugin: https://groups.google.com/forum/#!forum/hoomd-users

joaander commented 6 years ago

Original comment by Yuan-Chao (Bitbucket: Yuan-Chao, GitHub: Yuan-Chao).

Dear Joshua,

Thank you very much for your response. I will check

Best Regards