Pinned Repositories
aizynthfinder
A tool for retrosynthetic planning
BHJs
Electronic Supporting Information for our paper modelling two small-molecule Bulk Heterojunctions.
bin
Personal Scripts
cclib
Parsers and algorithms for computational chemistry logfiles
ChemVapDep
A python package to run Chemical Vapour Deposition MD simulations with GROMACS.
ClayFF
A GROMACS implementation of the ClayFF force field
dotfiles
Linux configuration files for various shells
espana
JACoPO
A Program for the calculation of electronic couplings with various methods
mdanalysis
MDAnalysis is a Python library to analyze molecular dynamics trajectories.
dpadula85's Repositories
dpadula85/BHJs
Electronic Supporting Information for our paper modelling two small-molecule Bulk Heterojunctions.
dpadula85/cclib
Parsers and algorithms for computational chemistry logfiles
dpadula85/JACoPO
A Program for the calculation of electronic couplings with various methods
dpadula85/mdanalysis
MDAnalysis is a Python library to analyze molecular dynamics trajectories.
dpadula85/aizynthfinder
A tool for retrosynthetic planning
dpadula85/bin
Personal Scripts
dpadula85/ChemVapDep
A python package to run Chemical Vapour Deposition MD simulations with GROMACS.
dpadula85/ClayFF
A GROMACS implementation of the ClayFF force field
dpadula85/dotfiles
Linux configuration files for various shells
dpadula85/espana
dpadula85/ExtendedHuckel
dpadula85/GromacsWrapper
GromacsWrapper wraps system calls to GROMACS tools into thin Python classes (GROMACS 4.6.5 - 2021 supported).
dpadula85/IST_screening
dpadula85/IST_SphereNet
dpadula85/kugupu
dpadula85/latex_conference_org
LaTeX scripts to generate a Book of Abstracts and Participant Badges for a conference organisation.
dpadula85/MD-Structure-Factor
Calculates 3d structure factor and simulated x-ray diffraction pattern from molecular dynamics trajectories
dpadula85/OFET_strain
dpadula85/PareTADF
dpadula85/pyAOM
A python implementation of the Analytic Overlap Method (AOM) utilizing CP2K DFT calculations
dpadula85/pysisyphus
Python suite for optimization of stationary points on ground- and excited states PES and determination of reaction paths.
dpadula85/python-scopus
PyScopus
dpadula85/PyXtal
A code to generate atomic structure with symmetry
dpadula85/rmsd
Calculate Root-mean-square deviation (RMSD) of two molecules, using rotation, in xyz or pdb format
dpadula85/VAISD
A program for normal modes analyses