Pinned Repositories
DSW_April_2024
UWDIRECT.github.io
Website for UW DIRECT classes, for program information see: http://www.cei.washington.edu/opportunities/direct/
AutoSolvate
Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules
checkensemble
This software allows users to perform statistical test to determine if a given molecular simulation is consistent with the thermodynamic ensemble it is performed in.
etomica
examples
Fortran and Python examples to accompany the book "Computer Simulation of Liquids" by Michael P. Allen and Dominic J. Tildesley (2nd edition, Oxford University Press, 2017). Use the "Clone or download" button, or follow the "...releases" link below.
freud
Powerful, efficient particle trajectory analysis in scientific Python.
GRO2LAM
Gromacs to Lammps simulation converter
GuthrieSolv
Experimental small molecule hydration free energy dataset
IL
Ionic liquid force field parameters (OPLS-2009IL)
ShahResearchGroup's Repositories
ShahResearchGroup/UWDIRECT.github.io
Website for UW DIRECT classes, for program information see: http://www.cei.washington.edu/opportunities/direct/
ShahResearchGroup/SI_JIL_Ionic_Conductivity
ShahResearchGroup/ilff
Force field for ionic liquids.
ShahResearchGroup/DSW_April_2024
ShahResearchGroup/JPCB_EG_KOH
ShahResearchGroup/Supporting_Information_Data
ShahResearchGroup/Ionic_Liquid_HOMO_LUMO_ML
ShahResearchGroup/ISLR-python
An Introduction to Statistical Learning (James, Witten, Hastie, Tibshirani, 2013): Python code
ShahResearchGroup/SciCompforChemists
Scientific Computing for Chemists text for teaching basic computing skills to chemistry students using Python, Jupyter notebooks, and the SciPy stack. This text makes use of a variety of packages including NumPy, SciPy, matplotlib, pandas, seaborn, NMRglue, SymPy, scikit-image, and scikit-learn.
ShahResearchGroup/Machine-Learning-Model-for-Imidazolium-Ionic-Liquids
ShahResearchGroup/AutoSolvate
Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules
ShahResearchGroup/MDorado
ShahResearchGroup/marvis
VMD Audio/Text control with natural language
ShahResearchGroup/mosdef-workflows
Sample molecular simulation workflows using a MoSDeF and community tools
ShahResearchGroup/PyLAT
ShahResearchGroup/Targeted_Literature_Reviews_via_webscraping
Web scraping to get articles for a given query. It returns an spreadsheet with titles, abstracts, doi and references of the article
ShahResearchGroup/Introduction_to_statistical_learning_summary_python
Summary of each chapter of the book- Introduction of Statistical Learning (ISL), along with Python code & data.
ShahResearchGroup/GRO2LAM
Gromacs to Lammps simulation converter
ShahResearchGroup/virtual_libraries
Supporting code for the paper «Generative molecular design in low data regimes»
ShahResearchGroup/etomica
ShahResearchGroup/freud
Powerful, efficient particle trajectory analysis in scientific Python.
ShahResearchGroup/pymol-open-source
Open-source foundation of the user-sponsored PyMOL molecular visualization system.
ShahResearchGroup/Ionic-Liquid
(1) Force field parameters for Zhiping Liu and CL&P FF, for several cations and anion (2) Relevant input files to run Molecular Dynamics (MD) simulations using GROMACS (3) Relevant input files to run Monte Carlo (MC) simulations using CASSANDRA for phase equilibria calculations.
ShahResearchGroup/OSPREY3
Open Source Protein REdesign for You v3
ShahResearchGroup/checkensemble
This software allows users to perform statistical test to determine if a given molecular simulation is consistent with the thermodynamic ensemble it is performed in.
ShahResearchGroup/molSimplify
molSimplify code
ShahResearchGroup/GuthrieSolv
Experimental small molecule hydration free energy dataset
ShahResearchGroup/IL
Ionic liquid force field parameters (OPLS-2009IL)
ShahResearchGroup/examples
Fortran and Python examples to accompany the book "Computer Simulation of Liquids" by Michael P. Allen and Dominic J. Tildesley (2nd edition, Oxford University Press, 2017). Use the "Clone or download" button, or follow the "...releases" link below.