Particle/Particle dynamic bonding

[Ugochukwu Okoli]

Good day all, our research group is looking at dynamic bonding using HOOMD, where particle/particle interactions could lead to making or breaking a bond, and as such the probability of bonding could be ascertained . Please help if you have any ideas or inputs regarding this...........

Kind regards

Ugochukwu

[Eric Jankowski]

Hi Ugochukwu,

My lab has developed a hoomd plugin for dynamic bonding simulations: https://bitbucket.org/cmelab/epoxpy/src/dev/ however we haven't had the bandwidth for active development in about a year and it depends on older hoomd versions. Glad to answer questions, but if you're not comfortable compiling from source you may run into frustrations getting things running. The software is also described in this manuscript: https://www.mdpi.com/2073-4360/12/11/2547 

Best,

Eric

Eric Jankowski PhD | he/him/his

Associate Professor | Micron School of Materials Science & Engineering
Boise State University | 1910 W University Dr. | Boise, ID 83725-2090

ericja...@boisestate.edu | (208) 426-5681

Zoom: https://boisestate.zoom.us/j/3783842550

Book my calendar: https://ericjankowski.youcanbook.me/

--
You received this message because you are subscribed to the Google Groups "hoomd-users" group.
To unsubscribe from this group and stop receiving emails from it, send an email to hoomd-users...@googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/hoomd-users/25a6261c-557f-4730-be25-97d78d855fc5n%40googlegroups.com.

[Ugochukwu Okoli]

Thanks ....Dr Eric 

 I was about installing the packages but want to find out if the epoxpy plugin is solely  for simulating polymerization in epoxy blends. I want to find out if it could handle some other user defined systems.

Kind regards .........

[antoni...@googlemail.com]

Dear Ugochukwu,

If I am not mistaken, Eric's plugin is pretty generic and might be adaptable to your interests. You just specify which particle bonds with which and what their functionalities are. I have used it in the past. What system are you interested in? Alternatively, we are also working on a generic bond formation plugin, but we will need some time to finish it up. 

Regards,

Antonia

[Eric Jankowski]

Hi Ugochuckwu,

Apologies, I'm on vacation this week and didn't update my booking link.

Eric

To view this discussion on the web visit https://groups.google.com/d/msgid/hoomd-users/390168da-a43b-4679-94c4-fa8973ada23bn%40googlegroups.com.

[Ugochukwu Okoli]

Thanks so much for the response, I was scared when I saw it was cancelled........I will book some other time next week

[Ugochukwu Okoli]

Thanks again , Dr Eric. Do you have any documentations on the pluggin you shared..........