Pinned Repositories
3dna
exp2d
Exciton-polaritons in artificial 2D lattices
flux-beamer
Flux is a modern style beamer presentation.
IC_RATE_CONSTANT_MPI
MoBioTools
A simple yet versatile toolkit to setup quantum mechanical/molecular mechanical (QM/MM) calculations from molecular dynamics trajectories.
mtheme
Beamer theme inspired from modern theme
NATRC
Software for calculation non-adiabatic trasfer rate by using the Plotnikov-Bixon-Jortner method
useful-functions
Functions that I find useful but don't want to write out each time.
viamd
Visual Interactive Analysis of Molecular Dynamics
rgora's Repositories
rgora/IC_RATE_CONSTANT_MPI
rgora/MoBioTools
A simple yet versatile toolkit to setup quantum mechanical/molecular mechanical (QM/MM) calculations from molecular dynamics trajectories.
rgora/mtheme
Beamer theme inspired from modern theme
rgora/NATRC
Software for calculation non-adiabatic trasfer rate by using the Plotnikov-Bixon-Jortner method
rgora/viamd
Visual Interactive Analysis of Molecular Dynamics
rgora/cefine
commandline define
rgora/clmb
Coulomb Python Project (CLMB)
rgora/FF.py
rgora/cclib
Parsers and algorithms for computational chemistry logfiles
rgora/estampes
A simple API to parse and process data related to spectroscopy
rgora/fcc_tools
Tools to facilitate input generation and analysis of FCclasses (see http://www.iccom.cnr.it/en/fcclasses)
rgora/GAMMCOR
gammcor code
rgora/HVPT-EDS
rgora/k_ISC
rgora/ktikz
KtikZ provides a nice user interface for making pictures using TikZ.
rgora/Matlab_Real_Space
Electronic structure code for molecules and clusters
rgora/MESS
Master Equation system solver for determining (P,T)-dependent phenomenological rate constants
rgora/molfc
A package for the computation of electronic spectra in the harmonic approximation.
rgora/mtheme-1
A modern LaTeX Beamer theme
rgora/NAST
Nonadiabatic statistical theory package for predicting kinetics of spin-dependent processes
rgora/NEMO
Absorption, fluorescence and phosphorescence spectrum simulations. Intersystem crossing (ISC) rate calculations. Förster radius and singlet exciton diffusion length estimates. Interfaces with QChem.
rgora/OpenMolcas
The official OpenMolcas repository is at https://gitlab.com/Molcas/OpenMolcas, this is only a mirror. OpenMolcas is a quantum chemistry software package. The key feature of OpenMolcas is the multiconfigurational approach to the electronic structure.
rgora/orca
rgora/Pilgrim
A thermal rate constant calculator and kinetics Monte Carlo Simulator
rgora/PyFREC
PyFREC 2.0 is the excitation energy transfer modeling software.
rgora/pyQRC
Quick Reaction Coordinate using Python
rgora/Rate-constant-RISC
rgora/Renormalizer
Quantum dynamics package based on tensor network states
rgora/solver
Notebooks for the python tutorials of my youtube channel. See specific youtube video for link to specifc notebook.
rgora/tutorials