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cmselemental

Basic models for the Computational Molecular Sciences (CMS)

cookiecutter-cms

Python-centric Cookiecutter for Molecular Computational Chemistry Packages

cookiecutter-docker

Cookiecutter template to create a Docker development environment.

cookiecutter-mmic

covid

MolSSI SARS-CoV-2 Biomolecular Simulation Data and Algorithm Store

dash-coreui-components

CoreUI Components for Dash

dqm_client

eex

The Energy Expression Exchange for Molecular Dynamics.

mirp

MolSSI Integral Reference Project

ml_models_deploy

Machine Learning model deployment

mm_data

mmelemental

Python implementation of the MMSchema specification. Provides fundamental models for molecular mechanics.

mmic

Molecular Mechanics Interoperable Components

mmic_autodock_vina

Tactic MMIC for molecular docking using AutoDock Vina

mmic_cg

Strategy MMIC for coarse-graining

mmic_cmd

Generic MMIC for command-line execution

mmic_docking

Strategy MMIC for molecular docking

mmic_ffpa

Strategy MMIC for force field parameter assignment

mmic_ffpa_gmx

Tactic MMIC for force field parameter assignment with gmx

mmic_mda

Tactic MMIC translator for MDAnalysis/MMSchema

mmic_openff

Tactic MMIC translator for OpenFF/MMSchema

mmic_openmm

Tactic MMIC translator for OpenMM/MMSchema

mmic_optim

Strategy MMIC for energy optimization

mmic_optim_gmx

Tactic MMIC for energy optimization using gmx

mmic_optim_openmm

Tactic MMIC for energy optimization

mmic_parmed

Tactic MMIC translator for ParmEd/MMSchema

mmic_pdb

MMIC for extracting and fixing PDB files converted to MMSchema molecules

mmic_qcschema

Tactic MMIC translator for QCSchema/MMSchema

mmic_translator

Strategy MMIC translator for MMSchema

mmschema

A specification for particle & molecular mechanics