Pinned Repositories
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
Hess_to_FF_by_XL
Convert Hessian to bond stretching and angle bending parameters
MDTools
XLQC
My experimental quantum chemistry code
recoli's Repositories
recoli/XLQC
My experimental quantum chemistry code
recoli/CapacMD
A Molecular Dynamics Simulation Engine Using Capacitance-Polarizability Force Field
recoli/Hess_to_FF_by_XL
Convert Hessian to bond stretching and angle bending parameters
recoli/MDTools
recoli/amber_to_gmx_by_XL
Convert AMBER input files (prmcrd, prmtop) to GROMACS format (gro, top)
recoli/boost-python-hello-world
A demonstration of a boost-python hello world program
recoli/cuda-lab-exercises
CUDA lab exercises for the PDC summer school
recoli/dft_quadrature
A basic implementation of DFT quadrature using Becke Voronoi Partitioning
recoli/eccd_code
code for exciton-coupled circular dichroism spectra
recoli/echem
recoli/example-lesson
recoli/gatorman
Gator program manual
recoli/GroAnalyzer
Tools for analyzing gro trajectory files from molecular dynamics simulations
recoli/HF
Hartree-Fock Method
recoli/high-performance-python
Carpentries-style lesson on Python for High Performance Computing
recoli/hpc-intro
Introduction to PDC and HPC, including tips and tricks
recoli/introduction-to-mpi
Software Carpentry style introduction to MPI
recoli/introduction-to-pdc
recoli/libcint
general GTO integrals for quantum chemistry
recoli/lightspeed
Lightspeed: An ultralight C++/Python library for electronic structure theory development
recoli/marp-test
recoli/mpi-lab-exercises
MPI exercises used for the Introduction to MPI course
recoli/openmp-lab-exercises
recoli/PDC-software-web
Software pages for the PDC website
recoli/pyquante2
Python Quantum Chemistry Reloaded. This is a rewrite of the standard PyQuante program to clean up things that have been nagging me.
recoli/recoli.github.io
recoli/saneconda
A saner handling of the environmental handling the conda command provides
recoli/SurfTensCalc
An old code that calculates surface tension of a spherical water droplet
recoli/vlxman