Projects with this topic
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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 -
The project provides two LCAO-based Fortran codes for evaluating the electronic energies of the H2+ ion using either 1s STOs or their STO–NG Gaussian expansions. Together, they allow exploration of basis-set effects, potential energy surfaces, and electron density along the internuclear axis.
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GUI-Application for surface tension and other physical measurements using a camera system
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This repository contains a personal web site about various topics from physical-chemistry to programming languages.
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