Unverified Commit d84cbe49 authored by Axel Kohlmeyer's avatar Axel Kohlmeyer Committed by GitHub
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Merge pull request #1686 from cusentino/snap-WBe-example 

Added W-Be example to example/snap folder
parents 6f06b3ec 3fd43224

examples/README

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@@ -99,12 +99,11 @@ pour: pouring of granular particles into a 3d box, then chute flow 
prd:      parallel replica dynamics of vacancy diffusion in bulk Si

python:   use of PYTHON package to invoke Python code from input script

qeq:      use of QEQ package for charge equilibration

reax:     RDX and TATB models using the ReaxFF

reax:     RDX and TATB and several other models using ReaxFF

rigid:    rigid bodies modeled as independent or coupled

shear:    sideways shear applied to 2d solid, with and without a void

snap:     use of SNAP potential for Ta

snap:     examples for using several bundled SNAP potentials

srd:      stochastic rotation dynamics (SRD) particles as solvent

snap:     NVE dynamics for BCC tantalum crystal using SNAP potential

steinhardt: Steinhardt-Nelson Q_l and W_l parameters usng orientorder/atom

streitz:  Streitz-Mintmire potential for Al2O3

tad:      temperature-accelerated dynamics of vacancy diffusion in bulk Si

examples/snap/WBe_Wood_PRB2019.snap

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../../potentials/WBe_Wood_PRB2019.snap
 
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examples/snap/WBe_Wood_PRB2019.snapcoeff

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../../potentials/WBe_Wood_PRB2019.snapcoeff
 
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examples/snap/WBe_Wood_PRB2019.snapparam

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../../potentials/WBe_Wood_PRB2019.snapparam
 
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examples/snap/in.snap.Mo_Chen

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# Demonstrate SNAP Ta potential

# Demonstrate SNAP Mo potential



# Initialize simulation

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