Pinned Repositories
ahardiag.github.io
aiida-adsorption-wf
A prototypal package to test a screening study on a MOF database using a state-of-the-art calculation : Equilibration of Charges.
betsi-gui
BET Surface Identification - a program that fully implements the rouquerol criteria
cluster-tools-md
Command-line analysis routines of Molecular Dynamics data with aggregating molecules.
CurveDigitalisation
Simple tool to digitalise curves from PNG and convert it into CSV file
EQeq
Charge equilibration method for crystal structures
multi-toolbox
A personal list of tools and scripts for research purposes
pdb-tools
A dependency-free cross-platform swiss army knife for PDB files.
perm-md-count
A python script using MDAnalysis and Numpy that computes the permeation of water molecules through a bilayer membranes in a Molecular Dynamics simulation.
diamond-diadem.github.io
DIAMOND website with Hugo theme Doks
ahardiag's Repositories
ahardiag/aiida-adsorption-wf
A prototypal package to test a screening study on a MOF database using a state-of-the-art calculation : Equilibration of Charges.
ahardiag/perm-md-count
A python script using MDAnalysis and Numpy that computes the permeation of water molecules through a bilayer membranes in a Molecular Dynamics simulation.
ahardiag/cluster-tools-md
Command-line analysis routines of Molecular Dynamics data with aggregating molecules.
ahardiag/ahardiag.github.io
ahardiag/betsi-gui
BET Surface Identification - a program that fully implements the rouquerol criteria
ahardiag/CurveDigitalisation
Simple tool to digitalise curves from PNG and convert it into CSV file
ahardiag/EQeq
Charge equilibration method for crystal structures
ahardiag/multi-toolbox
A personal list of tools and scripts for research purposes