Tsjerk / Backward
Mapping from Coarse Grain Models to Atomistic (and Back)
☆15Updated last year
Alternatives and similar repositories for Backward:
Users that are interested in Backward are comparing it to the libraries listed below
- Given an RDKit molecule that does not sanitise, correct it until it does☆37Updated 10 months ago
- A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4☆29Updated 5 years ago
- INSert membrANE - A simple, versatile tool for building coarse-grained simulation systems☆53Updated 10 months ago
- Create coarse grain Martini input files for Gromacs from (atomistic) pdb files.☆32Updated 2 years ago
- RESP with inter- and intra-molecular constraints in Psi4.☆30Updated last year
- A python module for flexible Poisson-Boltzmann based pKa calculations with proton tautomerism☆58Updated last year
- A collections of scripts for working molecular dynamics simulations☆42Updated 8 months ago
- Generate coarse-grained molecular dynamics models from atomistic trajectories.☆61Updated 2 years ago
- Analysis of non-covalent interactions in MD trajectories☆51Updated last month
- A command line application to launch molecular dynamics simulations with OpenMM☆40Updated 2 years ago
- A Python toolkit for the analyis of lipid membrane simulations☆29Updated 2 months ago
- scripts for analyzing molecular dynamics trajectories using VMD☆37Updated 9 years ago
- Advanced toolkit for binding free energy calculations☆32Updated last month
- ☆17Updated 8 years ago
- A physical property evaluation toolkit from the Open Forcefield Consortium.☆56Updated last week
- A simple yet versatile toolkit to setup quantum mechanical/molecular mechanical (QM/MM) calculations from molecular dynamics trajectories…☆28Updated last year
- ☆32Updated 5 months ago
- We provide a set of scripts to calculate native contacts from a MD. Native contacts are determined according to the overlap and rCSU appr…☆15Updated 7 months ago
- OpenMM scripts for polarisable molecular dynamics with the AMOEBA force field☆24Updated 4 years ago
- Enhanced sampling methods for molecular dynamics simulations☆36Updated 2 years ago
- Q6 Repository -- EVB, FEP and LIE simulator.☆31Updated last year
- A comprehensive toolkit for predicting free energies☆51Updated last month
- Several QM/MM tutorials for biological simulations adapted to CP2K. Tutorials adapted from AMBER, GMX, NAMD and CPMD softwares.☆21Updated 5 years ago
- Package for consistent reporting of relative free energy results☆37Updated last month
- Best practice document for alchemical free energy calculations going to livecoms journal☆66Updated this week
- This package is a python library with tools for the Molecular Simulation - Software Gromos. It allows you to easily set up, manage and an…☆16Updated last year
- ☆64Updated last year
- ☆52Updated last year
- GridMAT-MD membrane analysis program☆24Updated 6 years ago
- Ensembler is a python package that provides fast and easy access to 1D and 2D model system simulations. It can be used for method develop…☆52Updated 9 months ago