Ihosvany Camps's repositories
AutoDock-GPU
AutoDock for GPUs using OpenCL
teaching
Quantum Chemistry Teaching Labs and Exercises
mpi-vina
An MPI based parallel implementation of Autodock Vina
MateriAppsLive
Live Debian GNU/Linux System for MateriApps Applications
pdb-tools
A dependency-free cross-platform swiss army knife for PDB files.
xtb
Semiempirical Extended Tight-Binding Program Package
SIESTA-Shell-Tools
A package with many shell-programmed tools to make things easier when you are working on SIESTA. All tools are USER-FRIENDLY, so even a newbie can use it.
Complete-Python-3-Bootcamp
Course Files for Complete Python 3 Bootcamp Course on Udemy
WorkshopHackathon2018
Materials, issues and things for the 2018 Workshop and Hackathon
bandup
BandUP: Band Unfolding code for Plane-wave based calculations
matgenb
Jupyter notebooks demonstrating the utilization of open-source codes for the study of materials science.
critic2
Analysis of quantum chemical interactions in molecules and solids.
Docking-and-Virtual-Screening-assays
This is a repository of various scripts and meta-scripts that could be written in bash and python programming languages, which could help to run protocols involved in docking and virtual screening. Pricipally tested for use on ubuntu 16. I could be updating the repository gradually! If you have any questions or doubts, please send me an email to biodano.geo@gmail.com
drug-computing
Educational materials for, and related to, UC Irvine's Drug Discovery Computing Techniques course (PharmSci 175/275), currently taught by David Mobley.
flexible-interaction-tool
FLexible InteRaction Tool (FLIRT) VMD script for summarizing interactions in MD simulations.
qiskit-aqua
Aqua provides a library and tools to build applications for noisy quantum computers.
kimmdy
reactive MD python pipeline for GROMACS using Kinetic Monte Carlo / Molecular Dynamics (KIMMDY)
gdis
A visualization program for the display, manipulation, and analysis of isolated molecules and periodic structures
fragit-main
FragIt main repository
pdbtools
A set of tools for manipulating and doing calculations on wwPDB macromolecule structure files
RandomWallpaperGnome3
Random Wallpapers for Gnome 3
wptherml
Pioneering the design of materials to harness heat.
ising
ICCP project 2, Ising model
Coulomb_matrix_Medium_blogpost
Accompanying material for the medium post 'Teaching AI to do Quantum Mechanics
psi4
Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python
CP2K_Editor
CP2K Editor is a simple GUI for creating input files in the atomistic program CP2K. It is a easy and fast way to create the complex input file used in CP2K.
ptable_trends
Python script to plot periodic trends as a heat map over the periodic table of elements