lmacaya
Biochemist, Bioinformatician and other stuff.
Quantum Chemistry and Molecular Modeling group (QCMM)Concepción, Chile
Pinned Repositories
automatic-equilibration-detection
Automatic detection of equilibrated regions of molecular simulations
Bash-Oneliner
A collection of handy Bash One-Liners and terminal tricks for data processing and Linux system maintenance.
benchmarksets
Benchmark sets for binding free energy calculations: Perpetual review paper, discussion, datasets, and standards
cp2k
Quantum chemistry and solid state physics software package
d2-plugy-qol
QOL Mod Pack for Diablo II.
data-science
:bar_chart: Path to a free self-taught education in Data Science!
fep-benchmark
Benchmark set for relative free energy calculations.
forcebalance
Systematic force field optimization.
FreeSolv
Experimental and calculated small molecule hydration free energies
python_functions
Python course 2019 - Practice session. Udec
lmacaya's Repositories
lmacaya/python_functions
Python course 2019 - Practice session. Udec
lmacaya/automatic-equilibration-detection
Automatic detection of equilibrated regions of molecular simulations
lmacaya/Bash-Oneliner
A collection of handy Bash One-Liners and terminal tricks for data processing and Linux system maintenance.
lmacaya/benchmarksets
Benchmark sets for binding free energy calculations: Perpetual review paper, discussion, datasets, and standards
lmacaya/cp2k
Quantum chemistry and solid state physics software package
lmacaya/d2-plugy-qol
QOL Mod Pack for Diablo II.
lmacaya/data-science
:bar_chart: Path to a free self-taught education in Data Science!
lmacaya/fep-benchmark
Benchmark set for relative free energy calculations.
lmacaya/forcebalance
Systematic force field optimization.
lmacaya/FreeSolv
Experimental and calculated small molecule hydration free energies
lmacaya/iodata
HORTON module for I/O with different file formats
lmacaya/janus
Python library for adaptive QM/MM methods
lmacaya/jupyter_notebooks
Notebooks for structural bioinformatics, web scrapping and others.
lmacaya/mdanalysis
MDAnalysis is a Python library to analyze molecular dynamics trajectories.
lmacaya/membrane_tutorial
lmacaya/molecool
lmacaya/oddt
Open Drug Discovery Toolkit
lmacaya/oneliners
Useful bash one-liners for bioinformatics.
lmacaya/openmm
OpenMM is a toolkit for molecular simulation using high performance GPU code.
lmacaya/pmx
Toolkit for free-energy calculation setup/analysis and biomolecular structure handling
lmacaya/python_intro_2017
Curso Introducción a Python 2017
lmacaya/qmlify
lmacaya/qvina
Accurately speed up AutoDock Vina
lmacaya/resources
A Highly Opinionated List of Open Source Cheminformatics Resources
lmacaya/statistical-mechanics
Jupyter Notebooks of Leonard Susskind's Statistical Mechanics lectures
lmacaya/teachopencadd
TeachOpenCADD: a teaching platform for computer-aided drug design (CADD) using open source packages and data
lmacaya/torchmd
End-To-End Molecular Dynamics (MD) Engine using PyTorch
lmacaya/workshop2017
Worshop repository of the "Symposium on Molecular Interactions in Chemistry and Biology 2017"
lmacaya/yank-benchmark
Standard experimental accuracy benchmark set for YANK.
lmacaya/yank-examples
Examples for use of YANK - getyank.org