https://github.com/lukaswittmann/molecular-dynamics-sim

Molecular dynamics simulator I programmed in order to understand MD in more detail. Periodic boundary conditions, energy minimizer, thermostat and barostat, aswell as a correct physical scale and forcefields for the noble gasses are already implemented and working well. Future steps will include parallelization of the calculation of particle interactions and maybe introducing electrostatics and complex molecules like water.
https://github.com/lukaswittmann/molecular-dynamics-sim

chemistry molecular-dynamics molecular-dynamics-simulation simulation

Last synced: about 2 months ago
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Molecular dynamics simulator I programmed in order to understand MD in more detail. Periodic boundary conditions, energy minimizer, thermostat and barostat, aswell as a correct physical scale and forcefields for the noble gasses are already implemented and working well. Future steps will include parallelization of the calculation of particle interactions and maybe introducing electrostatics and complex molecules like water.

• Host: GitHub
• URL: https://github.com/lukaswittmann/molecular-dynamics-sim
• Owner: lukaswittmann
• Created: 2022-08-02T07:03:27.000Z (over 2 years ago)
• Default Branch: master
• Last Pushed: 2022-08-19T12:50:09.000Z (over 2 years ago)
• Last Synced: 2023-05-22T16:35:02.102Z (over 1 year ago)
• Topics: chemistry, molecular-dynamics, molecular-dynamics-simulation, simulation
• Language: Fortran
• Homepage: https://lukaswittmann.com/work/molecular-dynamics-simulator/
• Size: 166 KB
• Stars: 3
• Watchers: 1
• Forks: 0
• Open Issues: 0
• Metadata Files:
  • Readme: README.md

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README

        
Molecular dynamics simulator I programmed in order to understand MD in more detail. Periodic boundary conditions, energy minimizer, thermostat and barostat, aswell as a correct physical scale and forcefields for the noble gasses are already implemented and working well. Future steps might include parallelization of the calculation of particle interactions and maybe introducing electrostatics and more complex molecules like water.