Pinned Repositories
analyze_spectra
Python scripts to analyze UV and IR spectra from output of electronic calculations
fcc_tools
Tools to facilitate input generation and analysis of FCclasses (see http://www.iccom.cnr.it/en/fcclasses)
graph_tools
Simple tools to manipulate plot data
gro_gau_interface
Bash interface to get the energy, gradient, Hessian and dipole derivatives from Gromacs into a Gaussian run using the External keyword
gromacs455_couplings
Modified Gromacs 4.5.5, including explicit coupling terms
molecular-tools
Basic tools for molecular modeling manipulations
my_psi4_plugins
Psi4 plugins
NGLview-Psi4_Tutorial
Simple NGLview steps to analyze Psi4 (QM) calculations, including ipywidgets
Processed2Standalone
Generate stand alone GROMACS topology from processed one (generated with grompp)
traj2oniom
Python script to generate ONIOM (Gaussian) inputs from MD trajectory and topology
jcerezochem's Repositories
jcerezochem/fcc_tools
Tools to facilitate input generation and analysis of FCclasses (see http://www.iccom.cnr.it/en/fcclasses)
jcerezochem/molecular-tools
Basic tools for molecular modeling manipulations
jcerezochem/gro_gau_interface
Bash interface to get the energy, gradient, Hessian and dipole derivatives from Gromacs into a Gaussian run using the External keyword
jcerezochem/analyze_spectra
Python scripts to analyze UV and IR spectra from output of electronic calculations
jcerezochem/graph_tools
Simple tools to manipulate plot data
jcerezochem/my_psi4_plugins
Psi4 plugins
jcerezochem/NGLview-Psi4_Tutorial
Simple NGLview steps to analyze Psi4 (QM) calculations, including ipywidgets
jcerezochem/Processed2Standalone
Generate stand alone GROMACS topology from processed one (generated with grompp)
jcerezochem/traj2oniom
Python script to generate ONIOM (Gaussian) inputs from MD trajectory and topology
jcerezochem/2015_SoftwareSchool
Notes for the Software Summer School at Virginia Tech
jcerezochem/AnalyzePhenolMD
Programas y scripts para el proyecto de los agregados del fenol
jcerezochem/cclib
Parsers and algorithms for computational chemistry logfiles
jcerezochem/gromacs455_couplings
Modified Gromacs 4.5.5, including explicit coupling terms
jcerezochem/CompChemLab_Jupyter
Practical session for computational chemistry lab in Physical Chemistry using Jupyter Notebooks
jcerezochem/fcc_analyzer
GUI to analyze TI spectra from FCclasses calculations
jcerezochem/gau_Subs_gau
Interface to get energy, gradient and Hessian as the difference of 2 Gaussians sub-jobs using external kwd
jcerezochem/GitIntro
jcerezochem/gromacs2016_couplings
Gromacs 2016 with coupling potentials
jcerezochem/gromacs2019_couplings
Gromacs 2019 with coupling potentials
jcerezochem/homogenize_fonts
A tools to homogenize font sizes in xmgrace files
jcerezochem/kinetic_trr
Compute kinetic energy per atom along a trr trajectory file
jcerezochem/libxc
Clone of Libxc to have it on github
jcerezochem/MoodleQuestionsManager
Python tools to manage Moodle Quizzes. Based on moodlexport module
jcerezochem/moodlexport
A small tool to export latex/python driven text into questions in Moodle tests
jcerezochem/Psi4GUI
A jupyter/voila interface to Psi4
jcerezochem/python-notes-tccm
Copy of the main repo from @KimikaTeorikoa
jcerezochem/queue_emulator
Bash scripts to simulate a queue system on a single node
jcerezochem/StatThermo
Simple programs for statistical thremodynamics stuff
jcerezochem/TFG_Tools
jcerezochem/xmgrace_parser
python module for modifying xmgrace agr file interactively in ipython