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Updated 6 months ago

shapespyer • Science 10%

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.

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
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Tools and open datasets to support, sustain, and secure critical digital infrastructure.

Code: AGPL-3 — Data: CC BY-SA 4.0

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