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Custom anisotropic potential
Posted: Wed Nov 29, 2023 1:23 pm
by balaka
Hi everyone,
I need to implement a custom anisotropic potential (for example, only repulsive part of the Gay-Berne potential) using OpenMM. Is there a direct way to do this? I welcome any suggestions that you may have!
thanks,
Balaka
Re: Custom anisotropic potential
Posted: Tue Dec 05, 2023 5:59 pm
by peastman
There's nothing exactly like that. Can you give more details on what you want to implement? What's the functional form? What's the application?
Re: Custom anisotropic potential
Posted: Wed Dec 06, 2023 8:27 am
by balaka
Hi, I am building a coarse-grained model for DNA, where the bases are represented as ellipsoids. In the model, any two bases would interact with each other following Gay-Berne potential. There are other spherical particles in the system too, say sugar beads, phosphate beads and explicit ions, which would have pure repulsive interaction with the base beads, say in the form (sigma/r)^6. I do not want the attractive part of the Gay-Berne potential there. Is there any way we can achieve that?
thanks for the help!