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amber_to_gmx_by_xl

Convert AMBER input files (prmcrd, prmtop) to GROMACS format (gro, top)

boost-python-hello-world

A demonstration of a boost-python hello world program

capacmd

A Molecular Dynamics Simulation Engine Using Capacitance-Polarizability Force Field

cuda-lab-exercises

CUDA lab exercises for the PDC summer school

dft_quadrature

A basic implementation of DFT quadrature using Becke Voronoi Partitioning

eccd_code

code for exciton-coupled circular dichroism spectra

echem

example-lesson

gatorman

Gator program manual

groanalyzer

Tools for analyzing gro trajectory files from molecular dynamics simulations

hess_to_ff_by_xl

Convert Hessian to bond stretching and angle bending parameters

hf

Hartree-Fock Method

high-performance-python

Carpentries-style lesson on Python for High Performance Computing

hpc-intro

Introduction to PDC and HPC, including tips and tricks

introduction-to-mpi

Software Carpentry style introduction to MPI

introduction-to-pdc

libcint

general GTO integrals for quantum chemistry

lightspeed

Lightspeed: An ultralight C++/Python library for electronic structure theory development

marp-test

mdtools

mpi-lab-exercises

MPI exercises used for the Introduction to MPI course

openmp-lab-exercises

pdc-software-web

Software pages for the PDC website

pyquante2

Python Quantum Chemistry Reloaded. This is a rewrite of the standard PyQuante program to clean up things that have been nagging me.

recoli.github.io

saneconda

A saner handling of the environmental handling the conda command provides

surftenscalc

An old code that calculates surface tension of a spherical water droplet

vlxman

xlqc

My experimental quantum chemistry code