The linked question(s) below describes a DIY project to simulate how Xenes (honeycomb nets of atoms like graphehe) behave on single crystal surfaces. Behaviors include rotation, strain, and heigh modulations (moires, bucklings, etc.) and will in the future include defects.
- How amenable is this 2D Frenkel–Kontorova-like energy minimization problem in Python to the use of a modest PC + GPU? (Heavy reliance on indexing) (SciComp SE)
- Going to try to move some of my scipy/numpy calculation to a new GPU, how to avoid disappointing results? (SciComp SE)
The simplest implementation could just use a Lennard-Jones potential for Xene bond lengths, ignore bond angles and use a sinusoidal-like periodic potential for interaction with an unperturbed crystal surface as shown below.
But now I am considering get my feet wet in classical molecular dynamics proper, and starting to incorporate some open source molecular dynamics force fields by using parameterizations in my script.
My guess is that open source force fields are likely to be in a form that is easy to plug in to open source MD software, and someone might comment "Why don't you just run program X instead of writing something likely to be less powerful and slower?" and the answer to that is because that's just my modus operandi I always try to calculate things first myself before running someone else's program for reasons of fun and insight.
Question: DIY molecular dynamics for Xenes on crystal surfaces; where can I get applicable open-source force field parameters that I can use in my scripts?
Here are the types of atoms I'm interested in; I certainly don't need all of them, so any place to start will already be helpful.
- Xenes of interest include honeycombs of C, Pb, Si, Ge, Sn, BN, SiC, (graphene, plumbene, silicene, germanene, stanene, 2D boron nitride and silicon carbide)...
- Crystal surfaces of interest include Pb, Au, Ag, hexagonal BN, hexagonal SiC, epitaxial graphene
- What is the cutting edge for open-source Force-Field generation?
- Are all stable Xenes (graphene-like 2D honeycomb sheets) buckled? (Chemistry SE)
My nascent DIY model, from here (click for larger)