riesben Goto Github PK

abfe_workflow

bioinformaticsi-assigments

dash-tree

Partial Charge assignment for Molecular Dynamics

ensembler

fast and easy development of simulation methods and teaching purposes

gromosplspls

gromosxx

md++ code

jgbm-homepage

kartograf-feedstock

A conda-smithy repository for kartograf.

memorare

this is a suprise

openfreeenergy.github.io

openmm

OpenMM is a toolkit for molecular simulation using high performance GPU code.

openmmtools

A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.

polyhack2021_sbb

Here are our results for the SBB challenge on polyHack2021, which made the 3rd Price in the contest! Convenient traveling with SBB to your outdoor activity of choice? Use this tool to get the best and most convenient trips to your activity of choice. You can get inspired or plan with us! This project is a concept idea generated in 24 hours, and therefore not all functionality might work.

pygromacs

pygromostools

This package is a python library with tools for the Molecular Simulation - Software Gromos. It allows you to easily set up, manage and analyze simulations in python.

pylattica

A simple framework for prototyping lattice evolution simulations e.g. cellular automata, lattice gas simulations, lattice Monte Carlo etc.

qm.md

Source of the homepage qm.md

reeds

This pipeline is executing a RE-EDS run for relative free energy calculations. It can be used for example for calculation of hydration free energies or ligand binding free energies.

reffix

This is a small repository for my personal bibtex file managment.

restraintmaker

riesben.github.io

this is my short resume

scikit-mol

scikit-learn classes for molecular vectorization using RDKit

swarmer

thesis_free_energy_methods

This project contains all latex files and repo hooks, that I used to write my PhD dissertation! The template was passed on by generations of PhDs. Thanks to DHahn for passing it to me.

vscnn

A C++ and Python implementation of the volume-scaled common nearest neighbor clustering algorithm