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cmelab
23 indexed repositories · View on GitHub
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flowerMD
Flexible Library of Organic Workflows and Extensible Recipes for Molecular Dynamics.
Python · 24 stars
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GIXStapose
An interactive structure viewer alongside its simulated diffraction pattern
Python · 19 stars
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grits
A toolkit for working with coarse-grain systems
Python · 7 stars
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Python · 3 stars
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cmeutils
Useful functions by and for the CME lab
Python · 3 stars
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Jupyter Notebook · 2 stars
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polybinder
Initialization of thermoplastic polymer systems to simulate thermal welding
Python · 2 stars
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Python · 2 stars
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P3HT-UA-MoSDeF
Hello world example demonstrating interoperability between MoSDeF tools
Python · 1 star
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planckton-flow
A lightweight dataspace manager for molecular dynamics simulations of organic photovoltaics.
Python · 1 star
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Python · 1 star
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notebook_tutorials
A home for the Jupyter notebook tutorials created by and for our lab
Jupyter Notebook · 1 star
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Jupyter Notebook · 1 star
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ptb7-itic
Place to work collaboratively on performing structure and charge transport analysis for PTB7 and ITIC systems
Jupyter Notebook · 0 stars
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CassandraSim
Work in progress Cassandra Monte Carlo simulations primarily with M1 surface and friends
Jupyter Notebook · 0 stars
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Python · 0 stars
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advanced-sampling-polymers
Repo we can use to try out advanced sampling techniques on some simple polymer systems
Jupyter Notebook · 0 stars
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Vim Script · 0 stars
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SIC
Determining why during ultrasonic welding where there is higher crystallinity at the weld interface with higher amplitudes of vibration.
Jupyter Notebook · 0 stars
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Molecule_random_walk
A random walk of molecules to circumvent shrinkage step.
Jupyter Notebook · 0 stars
- 3 more repositories live on View on GitHub
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cmelab/morphct-flow#1 · 0 comments · 0 reactions · 0 assignees ·
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cmelab/morphct-flow#2 · 1 comment · 0 reactions · 0 assignees ·
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cmelab/morphct-flow#3 · 0 comments · 0 reactions · 0 assignees ·
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cmelab/morphct-flow#4 · 0 comments · 0 reactions · 0 assignees ·
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Spacing and Size Open
cmelab/QD-Paper-RDF#8 · 1 comment · 0 reactions · 0 assignees ·
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cmelab/P3HT-UA-MoSDeF#1 · 0 comments · 0 reactions · 0 assignees ·
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cmelab/QD-Paper-RDF#14 · 0 comments · 0 reactions · 0 assignees ·
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cmelab/ptb7-itic#1 · 0 comments · 0 reactions · 4 assignees ·
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cmelab/planckton-flow#21 · 3 comments · 0 reactions · 0 assignees ·
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cmelab/ptb7-itic#3 · 0 comments · 0 reactions · 3 assignees ·
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cmelab/planckton-flow#30 · 0 comments · 0 reactions · 0 assignees ·
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cmelab/ptb7-itic#4 · 1 comment · 0 reactions · 4 assignees ·
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cmelab/planckton-flow#31 · 3 comments · 0 reactions · 0 assignees ·
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cmelab/planckton-flow#34 · 0 comments · 0 reactions · 0 assignees ·
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Missing forcefield Open
cmelab/CassandraSim#1 · 0 comments · 0 reactions · 0 assignees ·
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How to handle angles Open
cmelab/polyellipsoid#3 · 0 comments · 0 reactions · 0 assignees ·
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cmelab/polyellipsoid#4 · 0 comments · 0 reactions · 0 assignees ·
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cmelab/advanced-sampling-polymers#2 · 0 comments · 0 reactions · 1 assignee ·
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cmelab/advanced-sampling-polymers#4 · 0 comments · 0 reactions · 1 assignee ·
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Tests missing Open
cmelab/Advanced-Sampling#11 · 5 comments · 0 reactions · 4 assignees ·
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cmelab/Advanced-Sampling#17 · 0 comments · 0 reactions · 0 assignees ·
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cmelab/Advanced-Sampling#18 · 0 comments · 0 reactions · 0 assignees ·
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cmelab/Advanced-Sampling#38 · 8 comments · 0 reactions · 0 assignees ·
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cmelab/Advanced-Sampling#40 · 4 comments · 0 reactions · 4 assignees ·
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cmelab/polybinder#13 · 0 comments · 0 reactions · 0 assignees ·
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cmelab/polybinder#17 · 0 comments · 0 reactions · 0 assignees ·
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cmelab/polybinder#77 · 0 comments · 0 reactions · 0 assignees ·
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cmelab/polybinder#84 · 1 comment · 0 reactions · 0 assignees ·
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cmelab/polybinder#86 · 0 comments · 0 reactions · 0 assignees ·
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cmelab/polybinder#88 · 1 comment · 0 reactions · 0 assignees ·
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cmelab/polybinder#90 · 0 comments · 0 reactions · 0 assignees ·
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cmelab/polybinder#91 · 0 comments · 0 reactions · 0 assignees ·
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cmelab/polybinder#92 · 2 comments · 0 reactions · 0 assignees ·
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cmelab/getting-started#15 · 3 comments · 0 reactions · 0 assignees ·
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cmelab/getting-started#18 · 3 comments · 0 reactions · 1 assignee ·
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cmelab/getting-started#19 · 0 comments · 0 reactions · 0 assignees ·
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cmelab/getting-started#24 · 0 comments · 0 reactions · 0 assignees ·
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cmelab/getting-started#26 · 0 comments · 0 reactions · 0 assignees ·
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cmelab/getting-started#31 · 1 comment · 0 reactions · 0 assignees ·
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cmelab/getting-started#32 · 1 comment · 0 reactions · 0 assignees ·
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cmelab/getting-started#34 · 1 comment · 0 reactions · 0 assignees ·
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cmelab/getting-started#36 · 0 comments · 0 reactions · 0 assignees ·
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Add OVITO guide Open
cmelab/getting-started#41 · 0 comments · 0 reactions · 0 assignees ·
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good first issue
cmelab/notebook_tutorials#7 · 1 comment · 0 reactions · 1 assignee ·
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Tutorial idea: Temperature and Tau: How to identify the effect of changing tau; too small, too big. Openenhancement tutorial idea
cmelab/notebook_tutorials#19 · 0 comments · 0 reactions · 1 assignee ·
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Tutorial idea: MSDs Openenhancement tutorial idea
cmelab/notebook_tutorials#20 · 0 comments · 0 reactions · 0 assignees ·
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enhancement tutorial idea
cmelab/notebook_tutorials#21 · 0 comments · 0 reactions · 0 assignees ·
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enhancement tutorial idea
cmelab/notebook_tutorials#22 · 0 comments · 0 reactions · 0 assignees ·
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cmelab/notebook_tutorials#24 · 2 comments · 0 reactions · 1 assignee ·
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good first issue
cmelab/notebook_tutorials#30 · 0 comments · 0 reactions · 0 assignees ·