Pinned Repositories
deepmd-kit
A deep learning package for many-body potential energy representation and molecular dynamics
infretis
A python library for replica exchange transition interface sampling with infinite swaps
ensemble-average-q
Create ensemble-average partial charge input files for NWChem compatible with the GLYCAM force field.
Molly.jl
Molecular simulation in Julia
multiple-tau
A python code for calculating correlation functions on the fly or sequentially
openff-interchange
A project (and object) for storing, manipulating, and converting molecular mechanics data.
tga-kinetics
Kinetic parameter estimation of thermogravimetric data.
tga-kinetics.jl
Estimate kinetic parameters from TGA data
topogen
Generate coarse-grained alginate and chitosan topology files for gromacs
turtlemd
TurtleMD is a slow molecular dynamics software for testing.
lukasbaldauf's Repositories
lukasbaldauf/topogen
Generate coarse-grained alginate and chitosan topology files for gromacs
lukasbaldauf/ensemble-average-q
Create ensemble-average partial charge input files for NWChem compatible with the GLYCAM force field.
lukasbaldauf/Molly.jl
Molecular simulation in Julia
lukasbaldauf/multiple-tau
A python code for calculating correlation functions on the fly or sequentially
lukasbaldauf/openff-interchange
A project (and object) for storing, manipulating, and converting molecular mechanics data.
lukasbaldauf/tga-kinetics
Kinetic parameter estimation of thermogravimetric data.
lukasbaldauf/tga-kinetics.jl
Estimate kinetic parameters from TGA data
lukasbaldauf/turtlemd
TurtleMD is a slow molecular dynamics software for testing.