ChristopherAMyers
I am a Postdoctoral Scholar at the University of California, Merced in theoretical chemistry with a focus on classical and quantum chemistry simulations.
University of California, MercedMerced, CA
Pinned Repositories
PySCES
AI-LSC-IVR is a code written in Python3 and used to perform ab initio nonadiabatic dynamics using linearized semiclassical initial value representation (LSC-IVR).
AmberFD
AmberFD is a library for computing the fluctuating density model with OpenMM simulation package
AmberFD_Documentation
Documentation Only: AmberFD is a library for computing the fluctuating density model with OpenMM simulation package
BasePairClasification
Clasify whether nucleobases from an RNA .pdb file are base paired, stacked, stair stacked, or other
CoSIMS
CoSIMS, a Collision Simulator for Ion Mobility Spectrometry (Journal Article: https://doi.org/10.1021/acs.jpcb.9b01018)
OpenMMEnergies
Nifty tool for analyzing force field energies using OpenMM
Python_HPC_Tutorial
QM_MM_Simulations
a Python program for running QM/MM simulations using Q-Chem and OpenMM
RESPFitting
a Python wrapper for RESP charge fitting using AmberTools
Spectroscopy_python_code
ChristopherAMyers's Repositories
ChristopherAMyers/QM_MM_Simulations
a Python program for running QM/MM simulations using Q-Chem and OpenMM
ChristopherAMyers/CoSIMS
CoSIMS, a Collision Simulator for Ion Mobility Spectrometry (Journal Article: https://doi.org/10.1021/acs.jpcb.9b01018)
ChristopherAMyers/OpenMMEnergies
Nifty tool for analyzing force field energies using OpenMM
ChristopherAMyers/RESPFitting
a Python wrapper for RESP charge fitting using AmberTools
ChristopherAMyers/BasePairClasification
Clasify whether nucleobases from an RNA .pdb file are base paired, stacked, stair stacked, or other
ChristopherAMyers/Python_HPC_Tutorial
ChristopherAMyers/AmberFD
AmberFD is a library for computing the fluctuating density model with OpenMM simulation package
ChristopherAMyers/AmberFD_Documentation
Documentation Only: AmberFD is a library for computing the fluctuating density model with OpenMM simulation package
ChristopherAMyers/BasisIntegration
Integration method for Gaussian basis functions
ChristopherAMyers/ChristopherAMyers
ChristopherAMyers/christopheramyers.github.io
ChristopherAMyers/CV_Linear_Spec_Figures
ChristopherAMyers/CV_Nonlinear_Spec_Figures
ChristopherAMyers/ExcitonicHamiltonian
The scripts in this repository can be used to generate an excitonic Hamiltonian of a molecular aggregate. The protocol for running this code to generate such a Hamiltonian is described in the paper "Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids" by A.A. Kocherzhenk
ChristopherAMyers/GaussianCheckpoint
Parses Gaussian Checkpoint Files
ChristopherAMyers/InputFileParser
Create and parse input files for providing individual and lists of options
ChristopherAMyers/molFileReader
Python Molecule reader
ChristopherAMyers/MolSpecPy
ChristopherAMyers/Normal_Mode_Analysis
An normal mode analysis plugin based on OpenMM Simulation Objects
ChristopherAMyers/PySCES
AI-LSC-IVR is a code written in Python3 and used to perform ab initio nonadiabatic dynamics using linearized semiclassical initial value representation (LSC-IVR).
ChristopherAMyers/REMD-Scheduler
Computes the optimum temperatures to use in an REMD simulation.
ChristopherAMyers/TCParse
ChristopherAMyers/tcpb-client
Python client for TeraChem's protobuf server mode
ChristopherAMyers/tcpb_pt_charges_bug