abelcarreras/WFNSYM

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Language
Fortran
License
MIT License
Created about 6 years ago
Updated 3 months ago

abelcarreras/WFNSYM

abelcarreras

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Continuous symmetry measures (CSM) of electronic wave function

DynaPhoPy

Phonon anharmonicity analysis from molecular dynamics

phonolammps

LAMMPS interface for phonon calculations using phonopy

PyQchem

Python interface for Q-Chem

posym

Point symmetry analysis tool for theoretical chemistry objects

cuda_functions

Python functions to calculate the FFT and autocorrelation function using GPU (Cuda)

symgroup

Continuous symmetry measures of molecular structures

dynamics

Simple classical molecular dynamics code using custom potentials

gromorg

A python GROMACS interface for MD simulations of organic molecular crystals

pointgroup

Python library to determine the point group of molecular geometries

qchem-parsers

Python parsers repository for Q-Chem

MonteModes

Classical MonteCarlo simulation using normal modes as coordinates

course_design