wiederm

pkasolver-data

Data repository for pkasolver

endstate_correction

Endstate corrections from MM to QML potential

learning-free-energies

Data repository for the manuscript `Teaching free energy calculations to learn from experimental data`

transformato-systems

CHARMM-GUI systems for solvation free energy

constantph

endstate_corrections_data

Contains the original data and notebooks to reproduce the work published in [placeholder-doi]

openMM_charmm_energy_comparision

transformato_testsystems

backup.wiederm.github.io

flowchart

ghost_parameters

Transforms a topology and parameter with dummy atoms in such a way that the dummy group does not influence the geometry of the real atoms

gm9

ligandscout-benchmarking

notebooks

Testbed for colab notebooks

qmlsolute

Absolute solvation free energy with QML potentials

sublime_sphinx_guide

Sublime and Sphinx Guide

tautomer-systems

tf_routes

Mutation Routes for Transformato

torsion-scans

wiederm.github.io

Github Pages template for academic personal websites, forked from mmistakes/minimal-mistakes