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gitlab.com topics: multiscale modeling

mimic-project/mimic

MiMiC: A Framework for Multiscale Modeling in Computational Chemistry

Last synced at: 9 months ago - Stars: 2 - Forks: 4

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.

Last synced at: over 1 year ago - Stars: 0 - Forks: 0

FraME-projects/FraME

FraME: A library for Fragment-based Multiscale Embedding

Last synced at: over 2 years ago - Stars: 0 - Forks: 0

Related Keywords
multiscale modeling 3 QM/MM 2 self-aggregation 1 script 1 sas 1 sans 1 python3 1 python 1 post-simulation analysis 1 post-simulation analyses 1 post-processing 1 physical-chemistry 1 organic molecule 1 numerical simulation 1 multiscale 1 molecular structures 1 multiscale simulation 1 self-assembly 1 shape 1 shapes 1 shapespyer 1 simulation 1 simulation-framework 1 smiles notation 1 smiles strings 1 soft matter 1 software development 1 template 1 workflow 1 workflow automation 1 polarizable embedding 1 quantum chemistry 1 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 1 biomolecular 1 biomolecular simulation 1 coarse-grain 1 coarse-grained 1 condensed matter 1 equilibration 1 framework 1 free software 1 full atom 1 full-atom 1 git 1 gitlab 1 library 1 molecular aggregates 1 molecular arrangement 1 molecular dynamics 1 molecular modeling 1