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qmmm_pme Public
Forked from johnppederson/qmmm-pme -
psi4 Public
Forked from johnppederson/psi4Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python
C++ GNU Lesser General Public License v3.0 UpdatedJun 9, 2023 -
WHAM Public
Implementation of the Weighted Histogram Analysis Method (WHAM) in 1D and 2D written in Python
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jhymel Public
Personal repository associated with Github profile banner.
2 AEFF UpdatedJan 13, 2023 -
Implementation of well-sliced metadynamics reweighting in Python
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neural-network-potential-workshop Public
Forked from zachglick/neural-network-potential-workshopWorkshop material for "Practical Introduction to Neural Network Potentials"
Python MIT License UpdatedAug 24, 2022 -
OpenMM_QM_MM Public
Hacked verison of OpenMM designed for running the McDaniel lab's QM/MM/PME code
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openmm Public
Forked from openmm/openmmOpenMM is a toolkit for molecular simulation using high performance GPU code.
C++ UpdatedJan 10, 2022 -
Fixed_Voltage_Redox_OpenMM Public
Scripts, libraries, and forcefield files for running fixed-voltage molecular dynamics simulations using OpenMM. Added functionality for computing free energies for oxidation-reduction reactions.
Python UpdatedAug 25, 2021 -
Fixed_Voltage_OpenMM Public
Forked from jmcdaniel43/Fixed_Voltage_OpenMMPython UpdatedAug 24, 2021 -
MM_base Public
Forked from jmcdaniel43/MM_baseparent MM classes to be imported as submodule
Python UpdatedAug 20, 2021 -
NWChem_Scripts Public
Scripts built for preparing and running NWChem calculations. Primary focus is on setting up multiple QMD/AIMD simulations, each with different starting parameters. Developed while working with E-be…
Python UpdatedDec 3, 2020 -
2D-Ising-Model Public
2D Ising model project, created as part of statistical mechanics course (Chem 6481) during Fall 2020.
Jupyter Notebook UpdatedDec 3, 2020 -
planets Public
Forked from loriab/planetsGNU Lesser General Public License v3.0 UpdatedOct 28, 2020 -
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CalixareneXYZ Public
Database of functionalized calixarenes interacting with CO2. All structures created using a MD confirmational search piped into DFT optimization at the PBE-D3(BJ)/def2-TZVP level of theory.
1 UpdatedFeb 12, 2020 -
MolSSI-Workshop Public
Work from the Molecular Sciences Institute's (MolSSI) workshop at the 2019 Southeastern Theoretical Chemistry Association (SETCA) meeting.
Jupyter Notebook UpdatedMay 16, 2019
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