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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.
Python python3 Bash library Git GitLab automation framework script Sample template workflow molecular dy... Modelling an... molecular mo... numerical si... simulation simulation-f... workflow aut... free software software dev... soft matter condensed ma... organic mole... biomolecular biomolecular... Biochemistry physical-che... sas SAXS sans self-aggrega... molecular ag... molecular st... Colloidal Se... self-assembly equilibration post-simulat... post-simulat... post-processing molecular ar... Data Structures smiles strings smiles notation shape shapes 3D Mesoscale coarse-grain coarse-grained Atomistic si... atomisitc full-atom full atom multiscale m... multiscale shapespyerUpdated -
Implementation of a Langevin bath and DPD solvent, analysis of its properties and comparison of the results obtained using these two models. Based on a Molecular Dynamics code previously developed, modified to get a Langevin Dynamics (LD) code and then, a Dissipative Particle Dynamics (DPD) code for a simple fluid.
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