shapespyer
The project provides Python tool-chain and shell scripts for molecular simulation workflows: preparation, running and analysing molecular dynamics (MD) simulations of bio- and organic soft condensed matter.
Science Score: 10.0%
This score indicates how likely this project is to be science-related based on various indicators:
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○CITATION.cff file
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○codemeta.json file
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○.zenodo.json file
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○DOI references
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○Academic links in README
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✓Committers with academic emails
1 of 2 committers (50.0%) from academic institutions -
○Institutional organization owner
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○JOSS paper metadata
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○Scientific vocabulary similarity
Low similarity (6.0%) to scientific vocabulary
Keywords
3D
Atomistic simulations
Biochemistry
Colloidal Self-Assembly
Data Structures
Mesoscale
Modelling and Simulations
SAXS
Sample
atomisitc
automation
bash
biomolecular
biomolecular simulation
coarse-grain
coarse-grained
condensed matter
equilibration
framework
free software
full atom
full-atom
git
gitlab
library
molecular aggregates
molecular arrangement
molecular dynamics
molecular modeling
molecular structures
multiscale
multiscale modeling
numerical simulation
organic molecule
physical-chemistry
post-processing
post-simulation analyses
post-simulation analysis
python
python3
sans
sas
script
self-aggregation
self-assembly
shape
shapes
shapespyer
simulation
simulation-framework
smiles notation
smiles strings
soft matter
software development
template
workflow
workflow automation
Last synced: 6 months ago
·
JSON representation
Repository
The project provides Python tool-chain and shell scripts for molecular simulation workflows: preparation, running and analysing molecular dynamics (MD) simulations of bio- and organic soft condensed matter.
Basic Info
- Host: gitlab.com
- Owner: simnavi
- Default Branch: main
Statistics
- Stars: 0
- Forks: 0
- Open Issues: 0
- Releases: 0
Topics
3D
Atomistic simulations
Biochemistry
Colloidal Self-Assembly
Data Structures
Mesoscale
Modelling and Simulations
SAXS
Sample
atomisitc
automation
bash
biomolecular
biomolecular simulation
coarse-grain
coarse-grained
condensed matter
equilibration
framework
free software
full atom
full-atom
git
gitlab
library
molecular aggregates
molecular arrangement
molecular dynamics
molecular modeling
molecular structures
multiscale
multiscale modeling
numerical simulation
organic molecule
physical-chemistry
post-processing
post-simulation analyses
post-simulation analysis
python
python3
sans
sas
script
self-aggregation
self-assembly
shape
shapes
shapespyer
simulation
simulation-framework
smiles notation
smiles strings
soft matter
software development
template
workflow
workflow automation
Created about 4 years ago
Metadata Files
Readme
License
Citation
Committers
Last synced: about 2 years ago
Top Committers
| Name | Commits | |
|---|---|---|
| Andrey Brukhno | a****o@s****k | 34 |
| Andrey V Brukhno | a****o@g****m | 14 |
Committer Domains (Top 20 + Academic)
stfc.ac.uk: 1
Issues and Pull Requests
Last synced: about 2 years ago
Dependencies
setup.py
pypi
- matplotlib *
- numpy *
- pyyaml *