Pinned Repositories
alchemical-analysis
An open tool implementing some recommended practices for analyzing alchemical free energy calculations
auto_gromos
Tool for generating GROMOS2016H66 definitions of molecules
ConferencePosters
A collection of conference posters
fast_forward
Map atomistic trajectories to CG Martini level fast and compute interactions
Martini_PolyPly
Tool for generating MARTINI Polymer itps and structures
mdanalysis
MDAnalysis is a Python library to analyze molecular dynamics trajectories.
pybigsmiles
A leightweight python library for parsing BigSmiles
titratable_martini_tools
tools for dealing with titratable MARTINI
tools_for_MD_analysis
This repository contains a selection of handy tools for MDAnalysis.
WeddingMelanieFabian
https://fgrunewald.github.io/WeddingMelanieFabian/
fgrunewald's Repositories
fgrunewald/Martini_PolyPly
Tool for generating MARTINI Polymer itps and structures
fgrunewald/fast_forward
Map atomistic trajectories to CG Martini level fast and compute interactions
fgrunewald/titratable_martini_tools
tools for dealing with titratable MARTINI
fgrunewald/pybigsmiles
A leightweight python library for parsing BigSmiles
fgrunewald/tools_for_MD_analysis
This repository contains a selection of handy tools for MDAnalysis.
fgrunewald/mdanalysis
MDAnalysis is a Python library to analyze molecular dynamics trajectories.
fgrunewald/WeddingMelanieFabian
https://fgrunewald.github.io/WeddingMelanieFabian/
fgrunewald/alchemical-analysis
An open tool implementing some recommended practices for analyzing alchemical free energy calculations
fgrunewald/auto_gromos
Tool for generating GROMOS2016H66 definitions of molecules
fgrunewald/ConferencePosters
A collection of conference posters
fgrunewald/github-pages-with-jekyll
fgrunewald/kimmdy
Reactive MD pipeline for GROMACS using Kinetic Monte Carlo / Molecular Dynamics (KIMMDY)
fgrunewald/misctab
Scripts for binary mixtures
fgrunewald/openfe
fgrunewald/openff-forcefields
Force fields produced by the Open Force Field Initiative
fgrunewald/openff-toolkit
The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation available at http://open-forcefield-toolkit.readthedocs.io
fgrunewald/PeptideBuilder
A simple Python library to generate model peptides
fgrunewald/polyply_gui
draft for polyply gui
fgrunewald/RAGTAG
Genetic algorithm to optimize torsion parameters for multiple dihedrals on GPUs.
fgrunewald/trappeua
GROMACS implementation of TraPPE-UA force field with HH-Alkane modifications
fgrunewald/vermouth-martinize
Describe and apply transformation on molecular structures and topologies
fgrunewald/WedWeb
webpage for testing