jhymel

2D-Ising-Model

2D Ising model project, created as part of statistical mechanics course (Chem 6481) during Fall 2020.

CalixareneXYZ

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.

Fixed_Voltage_OpenMM

Fixed_Voltage_Redox_OpenMM

Scripts, libraries, and forcefield files for running fixed-voltage molecular dynamics simulations using OpenMM. Added functionality for computing free energies for oxidation-reduction reactions.

jhymel

Personal repository associated with Github profile banner.

jhymel.github.io

Personal Website

NWChem_Scripts

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-beam Theory Group at the Nanomaterials Theory Institute during ORNL-HERE Internship (Spring 2020).

OpenMM_QM_MM

Hacked verison of OpenMM designed for running the McDaniel lab's QM/MM/PME code

Well-sliced-metadynamics-reweighting

Implementation of well-sliced metadynamics reweighting in Python

WHAM

Implementation of the Weighted Histogram Analysis Method (WHAM) in 1D and 2D written in Python

jhymel/WHAM

Implementation of the Weighted Histogram Analysis Method (WHAM) in 1D and 2D written in Python

jhymel/jhymel

Personal repository associated with Github profile banner.

jhymel/CalixareneXYZ

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.

jhymel/OpenMM_QM_MM

Hacked verison of OpenMM designed for running the McDaniel lab's QM/MM/PME code

jhymel/Well-sliced-metadynamics-reweighting

Implementation of well-sliced metadynamics reweighting in Python

jhymel/2D-Ising-Model

2D Ising model project, created as part of statistical mechanics course (Chem 6481) during Fall 2020.

jhymel/Fixed_Voltage_OpenMM

jhymel/Fixed_Voltage_Redox_OpenMM

Scripts, libraries, and forcefield files for running fixed-voltage molecular dynamics simulations using OpenMM. Added functionality for computing free energies for oxidation-reduction reactions.

jhymel/jhymel.github.io

Personal Website

jhymel/MM_base

parent MM classes to be imported as submodule

jhymel/NWChem_Scripts

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-beam Theory Group at the Nanomaterials Theory Institute during ORNL-HERE Internship (Spring 2020).

jhymel/MolSSI-Workshop

Work from the Molecular Sciences Institute's (MolSSI) workshop at the 2019 Southeastern Theoretical Chemistry Association (SETCA) meeting.

jhymel/neural-network-potential-workshop

Workshop material for "Practical Introduction to Neural Network Potentials"

jhymel/openmm

OpenMM is a toolkit for molecular simulation using high performance GPU code.

jhymel/pi-estimator

jhymel/planets

jhymel/psi4

Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python

jhymel/qmmm_pme