Custom anisotropic potential

The functionality of OpenMM will (eventually) include everything that one would need to run modern molecular simulation.
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balaka mondal
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Joined: Mon Sep 27, 2021 10:24 am

Custom anisotropic potential

Post by balaka mondal » Wed Nov 29, 2023 1:23 pm

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
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Peter Eastman
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Re: Custom anisotropic potential

Post by Peter Eastman » Tue Dec 05, 2023 5:59 pm

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?
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balaka mondal
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Re: Custom anisotropic potential

Post by balaka mondal » Wed Dec 06, 2023 8:27 am

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!
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