README
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moldyn
This is a simple molecular dynamics package built in go. The motivation behind this package was to learn golang and make use of its ability for minimal fuss parallelisation. The idea is that where possible we will use channels to allow concurrent processing allowing for a ~30% speedup without needing to deal with MPI. This will enable the package to take advantage of modern multicore machines.
Example Plots
TODO:
- energy analysis
- radial distribution function
- plotting functions
- langevin (first order)
- cell lists: https://wwwee.ee.bgu.ac.il/~specmeth/EMT04/pdf/session_2/2_14_04.pdf
- structure factor
- chemical potential (via widom insertion)
- cavity function (via henderson's method)
- add new pair potentials
- add three-body potentials
Documentation
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Overview ¶
LennardJones simulates molecular dynamics with the Lennard Jones potential.
Source Files
Directories
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| Path | Synopsis |
|---|---|
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Package sim implements molecular dynamics simulation.
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Package sim implements molecular dynamics simulation. |
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Package verlet implements velocity verlet for stepwise Newtonian mechanics.
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Package verlet implements velocity verlet for stepwise Newtonian mechanics. |
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