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Andrew Abi-Mansour (anabiman)

anabiman

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Location:New York, USA

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Andrew Abi-Mansour's repositories

pygran

A DEM toolkit for rapid simulation & quantitative analysis of granular systems

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pygran-analysis

analysis module for PyGran: a DEM toolkit for rapid quantitative analysis of granular/powder systems

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pygran-sim

Interoperability tool for running DEM simulation

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msr

Microstate Sparse Reconstruction (MSR): a backmapping method that recovers all-atom structures from reduced/coarse-grained variables

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pyliggghts

LIGGGHTS DEM engine with python API

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cookiecutter-mmschema

Python-centric Cookiecutter for MMSchema translators

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covid

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

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deepchem

Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology

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DMS

Deductive Multiscale Simulator

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gromacs-top

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hdf5-json

Specification and tools for representing HDF5 in JSON

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hugo-refresh

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lammps

Public development project of the LAMMPS MD software package

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mmic_cg

Strategy MMIC for coarse-graining

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mmic_md_gmx

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mmic_optim_gmx

MMIC for energy optimization using gmx

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nglview

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Notes

Personal Notes

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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

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ParmEd

Parameter/topology editor and molecular simulator

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pdbxyz-xyzpdb

Scripts to convert from PDB to XYZ and vice versa, without using the existing TINKER programs for conversion.

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pygran-params

materials parameter module for PyGran

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QCElemental

Periodic table, physical constants, and molecule parsing for quantum chemistry.

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QCEngine

Quantum chemistry program executor and IO standardizer (QCSchema).

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QCFractal

A distributed compute and database platform for quantum chemistry.

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redalert

A system state validation tool

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SAMPL7

Challenge details, inputs, and (eventually) results for the SAMPL7 series of challenges

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staged-recipes

A place to submit conda recipes before they become fully fledged conda-forge feedstocks

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testing

A schema for classical molecular mechanics

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testing-

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