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Better tutorials for creating a force field from scratch #3

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summeraz opened this issue Sep 13, 2018 · 1 comment
Open

Better tutorials for creating a force field from scratch #3

summeraz opened this issue Sep 13, 2018 · 1 comment

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@summeraz
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We need better tutorials to help people building a force field from scratch. I'm imagining the following progression:

  1. Force field for a simple system of A particles. The only interactions are nonbonded, 12-6 LJ.

  2. Now the system of A particles features A-A dimers. The force field needs a harmonic bond potential added.

  3. Same idea as 2, except with trimers and tetramers, thus needing angles and proper dihedrals.

It might also be nice to find a paper with some force field parameters and have a tutorial that includes a snapshot of the table from the paper (maybe some images of the relevant molecules too) and walks through how to take this information and put it into a Foyer force field XML.

@thangckt
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thangckt commented Oct 26, 2021

Dear @summeraz,

There is any progress from your post?
I found Foyer and mBuild are useful tools but i have a little struggle to learn using them.

Can you have a tutorial on how to build a system consist of a PS polymer on the Aluminum surface?
In which PS polymer using PCFF forcefield and Al using the EAM forcefield.

I see an example here: https://github.com/nuwan-d/polymer_metal_interface

But do not know how to build such system in Foyer?
Can Foyer support for that?

Thank you.

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