Osvaldo Yañez Osses's repositories
Kick-Fukui
A novel program for the search of global minimum structures of atomic clusters and molecules in the gas phase, using as a Coulomb interaction between Fukui functions-based method.
TallerDS_1
Es un taller enfocado a la introducción de Colab-python
SnippetKick
The SnippetKick algorithm combines local with global search for molecules
IA_APL_NRC9013
El curso tiene una formación teorico-práctica que enseña cómo utilizar técnicas y herramientas de IA en aplicaciones del mundo real.
BIAC.py
Python code to display Bond Indices and Atomic Charges on VMD
BuildReaxFFInput-DAT
Convert XYZMol Format file to ReaxFF DAT Format file and Build config file Lammps
g16_outputs_analyzer
Set of scripts for sorting gaussian 16 output files
GSCheckDuplicatesCharge
The comparison between two structures is based on mulliken atomic charges.
HirshfeldCharge_par
Extract the cartesian coordinates and the value of the Hirshfeld load analysis, and they are displayed in VMD.
MDAnalysis
Taller de mdanalysis
MSAClusters
Multiple sequence alignment of atomic cluster elements
ReNum-Residues
Changes the numbering of the residues from PDB
Visualizacion_de_Datos
Curso para Magister en Data Science orientado en la Visualización de Datos