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We need better tutorials to help people building a force field from scratch. I'm imagining the following progression:
Force field for a simple system of A particles. The only interactions are nonbonded, 12-6 LJ.
Now the system of A particles features A-A dimers. The force field needs a harmonic bond potential added.
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.
The text was updated successfully, but these errors were encountered:
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.
We need better tutorials to help people building a force field from scratch. I'm imagining the following progression:
Force field for a simple system of
A
particles. The only interactions are nonbonded, 12-6 LJ.Now the system of
A
particles featuresA-A
dimers. The force field needs a harmonic bond potential added.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.
The text was updated successfully, but these errors were encountered: