Giters
Jessica A. Nash (janash)

janash

Geek Repo

148

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40

following

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Company:@MolSSI

Twitter:@jessica_a_nash

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Organizations
Descriptor-Libraries
MolSSI
MolSSI-Education
molssi-seamm

Jessica A. Nash's repositories

iqb-2024

Notebooks and environment set up for IQB 2024 workshop - Python for Molecular Docking

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acs-2023-notebooks

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cookiecutter-cms

Python-centric Cookiecutter for Molecular Computational Chemistry Packages

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mdi-ani-driver

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amber-dna-tutorial

An updated version of the deprecated DNA solvation tutorial

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best-practices-2024

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demo-book

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ELECTRIC

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git-lesson

The first lesson for Chem 280

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kraken

A docker application for molecular libraries

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kraken-config

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mdi-docs

New Sphinx-based docs for MDI

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MDI_AIMD_Driver

Example Ab Initio Molecular Dynamics (AIMD) Driver for MDI

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MDI_AIMD_user_tutorial

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MDI_Driver_Cookiecutter

Cookiecutter for creating MDI Drivers

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MDI_lammps

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MDI_Library

A library that enables code interoperability via the MolSSI Driver Interface.

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MDI_Mechanic

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mdtraj

An open library for the analysis of molecular dynamics trajectories

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mdtraj-netcdf

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molecool

A reference repository for the MolSSI Best Practices Workshop.

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molssi-hub

MolSSI Container Hub for Computational Molecular Science

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molssi_doc_theme

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psi4-anaconda-space

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python-package-best-practices

https://molssi-education.github.io/python-package-best-practices/

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python-scripting-biochemistry

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QCFractal

A distributed compute and database platform for quantum chemistry.

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seamm_dashboard

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sermacs-2023

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westpa

WESTPA: The Weighted Ensemble Simulation Toolkit with Parallelization and Analysis

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