Pinned Repositories
BayesTyper
blues
Applications of nonequilibrium candidate Monte Carlo (NCMC) to ligand binding mode sampling
collection
This is a collection of various bash and python scripts
CompSalad
My collection of educational resources.
fragresp
A package for deriving RESP partial charges for MM force fields
gips
Development and Distribution of Gips - Building Models for Solvation Thermodynamics
ligpargen
r2z
A python class for building a ZMatrix from a RDKit molecule. We can also do coordinate transformations between ZMatrix and Cartesian space!
xtalmd-scripts
Collection of scripts for the xtalmd project in the Gilson Lab
wutobias's Repositories
wutobias/r2z
A python class for building a ZMatrix from a RDKit molecule. We can also do coordinate transformations between ZMatrix and Cartesian space!
wutobias/xtalmd-scripts
Collection of scripts for the xtalmd project in the Gilson Lab
wutobias/CompSalad
My collection of educational resources.
wutobias/gips
Development and Distribution of Gips - Building Models for Solvation Thermodynamics
wutobias/fragresp
A package for deriving RESP partial charges for MM force fields
wutobias/BayesTyper
wutobias/collection
This is a collection of various bash and python scripts
wutobias/blues
Applications of nonequilibrium candidate Monte Carlo (NCMC) to ligand binding mode sampling
wutobias/ligpargen
wutobias/locora
Development and distribution of the Local Correlation Analysis (LoCorA) method
wutobias/normalize_B
A python script for normalizing B factors in a PDB file
wutobias/OpenFFCrystalBenchmarking
wutobias/practicals-2023
wutobias/PyGist_datastructures
Collection of python datastructures for handling and manipulation of GIST data
wutobias/SSTMap
Solvation Structure and Thermodynamic Mapping
wutobias/wutobias.github.io
Personal Website Tobias Huefner