t- / acpypeLinks
Automatically exported from code.google.com/p/acpype
☆12Updated 10 years ago
Alternatives and similar repositories for acpype
Users that are interested in acpype are comparing it to the libraries listed below
Sorting:
- A python module for flexible Poisson-Boltzmann based pKa calculations with proton tautomerism☆67Updated 2 years ago
- Simplified and standard interface to a number of cheminformatics toolkits☆88Updated 2 years ago
- A stripped-down set of just antechamber, sqm, and tleap.☆33Updated 4 years ago
- Toolkit for free-energy calculation setup/analysis and biomolecular structure handling☆67Updated 4 years ago
- A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4☆34Updated 7 months ago
- 2D/3D generation for small compounds☆33Updated 5 years ago
- A simple yet versatile toolkit to setup quantum mechanical/molecular mechanical (QM/MM) calculations from molecular dynamics trajectories…☆30Updated 2 years ago
- JSME Molecule Editor ipywidget for jupyter notebook☆12Updated 6 months ago
- How to analyze molecular dynamics data with PyEMMA☆82Updated 6 years ago
- A command line application to launch molecular dynamics simulations with OpenMM☆40Updated 3 years ago
- A repository for tutorials and FAQ's about LigParGen☆24Updated 7 years ago
- Python Tools for NAMD☆23Updated 8 months ago
- PyL3dMD: Python LAMMPS 3D Molecular Descriptors Package☆32Updated last year
- Create coarse grain Martini input files for Gromacs from (atomistic) pdb files.☆39Updated 3 years ago
- Challenge details, inputs, and (eventually) results for the SAMPL8 series of challenges☆25Updated 7 months ago
- (outdated) fork of https://gitlab.com/gromacs/gromacs☆53Updated 2 years ago
- Bayesian tools for fitting molecular mechanics torsion parameters to quantum chemical data.☆21Updated 4 years ago
- OpenMM plugin to interface with PLUMED☆74Updated 2 weeks ago
- Fast PBC wrapping and unwrapping for VMD☆24Updated last year
- Physical validation of molecular simulations☆57Updated 3 weeks ago
- 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 2 years ago
- Analysis of non-covalent interactions in MD trajectories☆66Updated last year
- scripts for analyzing molecular dynamics trajectories using VMD☆39Updated 10 years ago
- A document for the Living Journal of Computational Molecular Science (LiveCoMS) which describes basic training for molecular simulations …☆117Updated 7 years ago
- Python library for adaptive QM/MM methods☆28Updated 5 years ago
- Example files for Colvars module: https://github.com/Colvars/colvars☆13Updated 4 years ago
- ☆32Updated 3 years ago
- psi4+RDKit☆105Updated 8 months ago
- Challenge inputs, details, and results for the SAMPL6 series of challenges☆54Updated 3 years ago
- A Docker-based, cloudable platform for the development of chemoinformatics-centric web applications and microservices.☆46Updated 7 months ago