25 lines
753 B
Plaintext
25 lines
753 B
Plaintext
This dir contains scripts that demonstrate how to use LAMMPS as an
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MDI engine. LAMMPS as an engine performs the MD timestepping.
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The driver is a simple Python script. Every timestep the driver
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sends one or more commands to LAMMPS.
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The Script.sh file has comands to perform some very simple example
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runs.
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More complex calculations using LAMMPS as an MDI engine will
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typically require the use of an MDI driver. Several MDI drivers
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support calculations with LAMMPS, and include:
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Ab Initio Molecular Dynamics (AIMD) Driver:
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https://github.com/MolSSI-MDI/MDI_AIMD_Driver
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Nudged Elastic Band (NEB) Driver:
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https://github.com/MolSSI-MDI/MDI_NEB_Driver
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Metadynamics Driver:
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https://github.com/MolSSI-MDI/MDI_Metadynamics
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