Pinned Repositories
LAMMPS-RXN
msr
Microstate Sparse Reconstruction (MSR): a backmapping method that recovers all-atom structures from reduced/coarse-grained variables
pygran
A DEM toolkit for rapid simulation & quantitative analysis of granular systems
pygran-analysis
analysis module for PyGran: a DEM toolkit for rapid quantitative analysis of granular/powder systems
pygran-sim
Interoperability tool for running DEM simulation
pyliggghts
LIGGGHTS DEM engine with python API
DMS
Deductive Multiscale Simulator
hdf5-json
Specification and tools for representing HDF5 in JSON
covid
MolSSI SARS-CoV-2 Biomolecular Simulation Data and Algorithm Store
auto_martini
Automatic MARTINI parametrization of small organic molecules
anabiman's Repositories
anabiman/pygran
A DEM toolkit for rapid simulation & quantitative analysis of granular systems
anabiman/pygran-analysis
analysis module for PyGran: a DEM toolkit for rapid quantitative analysis of granular/powder systems
anabiman/pygran-sim
Interoperability tool for running DEM simulation
anabiman/msr
Microstate Sparse Reconstruction (MSR): a backmapping method that recovers all-atom structures from reduced/coarse-grained variables
anabiman/pyliggghts
LIGGGHTS DEM engine with python API
anabiman/cookiecutter-mmschema
Python-centric Cookiecutter for MMSchema translators
anabiman/covid
MolSSI SARS-CoV-2 Biomolecular Simulation Data and Algorithm Store
anabiman/deepchem
Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology
anabiman/DMS
Deductive Multiscale Simulator
anabiman/electrondensity2
anabiman/hdf5-json
Specification and tools for representing HDF5 in JSON
anabiman/hugo-refresh
anabiman/interop
Library for building interoperable and scalable workflows
anabiman/lammps
Public development project of the LAMMPS MD software package
anabiman/mmic_cg
Strategy MMIC for coarse-graining
anabiman/mmic_md_gmx
anabiman/mmic_optim_gmx
MMIC for energy optimization using gmx
anabiman/nglview
anabiman/openff-toolkit
The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation available at http://open-forcefield-toolkit.readthedocs.io
anabiman/ParmEd
Parameter/topology editor and molecular simulator
anabiman/pdbxyz-xyzpdb
Scripts to convert from PDB to XYZ and vice versa, without using the existing TINKER programs for conversion.
anabiman/pygran-params
materials parameter module for PyGran
anabiman/QCElemental
Periodic table, physical constants, and molecule parsing for quantum chemistry.
anabiman/QCEngine
Quantum chemistry program executor and IO standardizer (QCSchema).
anabiman/QCFractal
A distributed compute and database platform for quantum chemistry.
anabiman/redalert
A system state validation tool
anabiman/SAMPL7
Challenge details, inputs, and (eventually) results for the SAMPL7 series of challenges
anabiman/staged-recipes
A place to submit conda recipes before they become fully fledged conda-forge feedstocks
anabiman/testing
A schema for classical molecular mechanics
anabiman/testing-