https://gitlab.com/simnavi/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.
https://gitlab.com/simnavi/shapespyer
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: 7 days ago
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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.
- Host: gitlab.com
- URL: https://gitlab.com/simnavi/shapespyer
- Owner: simnavi
- License: bsd-3-clause
- Created: 2022-02-01T06:29:54.501Z (about 4 years ago)
- Default Branch: main
- Last Synced: 2025-11-27T20:08:52.488Z (3 months ago)
- 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
- Stars: 1
- Forks: 0
- Open Issues: 10
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Metadata Files:
- Readme: README
- License: LICENSE
- Citation: CITATION