Molly.jl
Q6
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Molly.jl | Q6 | |
---|---|---|
1 | 1 | |
365 | 30 | |
3.6% | - | |
9.4 | 3.2 | |
4 days ago | 6 months ago | |
Julia | Fortran | |
GNU General Public License v3.0 or later | GNU General Public License v3.0 or later |
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Activity is a relative number indicating how actively a project is being developed. Recent commits have higher weight than older ones.
For example, an activity of 9.0 indicates that a project is amongst the top 10% of the most actively developed projects that we are tracking.
Molly.jl
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Is there a basic particle physics package for Julia?
Check out Molly.jl. I'm not sure if can do membranes but perhaps it'll be easier to extend Molly.jl than roll a whole new package.
Q6
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EVB(Empirical Valence Bond) in Gromacs?
That being said, reading just the first papers that showed up on google, it looks like Q6 is an opensource software that is based on Gromacs and has a similar input/output regime as Gromacs that is capable of doing EVB. Repo is here: https://github.com/qusers/Q6
What are some alternatives?
Agents.jl - Agent-based modeling framework in Julia
awesome-python-chemistry - A curated list of Python packages related to chemistry
NBodySimulator.jl - A differentiable simulator for scientific machine learning (SciML) with N-body problems, including astrophysical and molecular dynamics
xtb - Semiempirical Extended Tight-Binding Program Package
DifferentialEquations.jl - Multi-language suite for high-performance solvers of differential equations and scientific machine learning (SciML) components. Ordinary differential equations (ODEs), stochastic differential equations (SDEs), delay differential equations (DDEs), differential-algebraic equations (DAEs), and more in Julia.
nwchem - NWChem: Open Source High-Performance Computational Chemistry
DynamicalBilliards.jl - An easy-to-use, modular, extendable and absurdly fast Julia package for dynamical billiards in two dimensions.
simple-dftd3 - reimplementation of the DFT-D3 program