gitlab.com topics: molecular aggregates
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.
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Related Keywords
3D
1
Atomistic simulations
1
Biochemistry
1
Colloidal Self-Assembly
1
Data Structures
1
Mesoscale
1
Modelling and Simulations
1
SAXS
1
Sample
1
atomisitc
1
automation
1
bash
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biomolecular
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biomolecular simulation
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coarse-grain
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coarse-grained
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condensed matter
1
equilibration
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framework
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free software
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full atom
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full-atom
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git
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gitlab
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library
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molecular aggregates
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molecular arrangement
1
molecular dynamics
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molecular modeling
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molecular structures
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multiscale
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multiscale modeling
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numerical simulation
1
organic molecule
1
physical-chemistry
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post-processing
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post-simulation analyses
1
post-simulation analysis
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python
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python3
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sans
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sas
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script
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self-aggregation
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self-assembly
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shape
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shapes
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shapespyer
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simulation
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simulation-framework
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smiles notation
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smiles strings
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soft matter
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software development
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template
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workflow
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workflow automation
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