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advanced_md

beep

A binding energy evaluation platform (BEEP) and database for molecules on interstellar ice-grain mantels

cursopcpy

Respositorio del curso "Introducción a la programación en Python"

cursosqc

Material para cursos de química cuántica

dynamic_atombased_properties

atomic properties from QM calculation during MD simulations

dynqmprop

Python tool for environment specific D-MBIS atomic charges derivation.

estelec

Material y laboratorio para curso de estructura electrónica y reactividad química.

ffparaim

Derivation of non-bonded non-polarizable force field paramaters from Atom in Molecule properties

ffparaim_amber

Derivation of non-bonded non-polarizable force field parameters from Atom in Molecule properties.

fq3_lab

Laboratorios de la asignatura Fisicoquímica III

geometric

Geometry optimization code that includes the TRIC coordinate system

iodata

HORTON module for I/O with different file formats

psi4

Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python

python_for_chemistry

Material of the Python for Chemistry workshop

qcengine

Quantum chemistry program executor and IO standardizer (QCSchema).

qcexplore

qcfractal

A distributed compute and database platform for quantum chemistry.

qcportal

A client interface to the QCArchive Project (read-only image of QCFractal)

rot_vib_entropy_interpolation

A programa to interpolate between rigid rotor and harmonic oscialtor aproximation for the computation of the entropy contribiution of low frequency normal modes

tratamiento_datos_experimetales

Material y jupyter notebooks para la asignatura

workshop2017

Worshop repository of the "Symposium on Molecular Interactions in Chemistry and Biology 2017"

yank_autoselect_ions

An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.

yavu