kassonlab / gmxapiLinks
(outdated) fork of https://gitlab.com/gromacs/gromacs
☆53Updated 2 years ago
Alternatives and similar repositories for gmxapi
Users that are interested in gmxapi are comparing it to the libraries listed below
Sorting:
- ☆56Updated 2 years ago
- A python module for flexible Poisson-Boltzmann based pKa calculations with proton tautomerism☆61Updated last year
- Toolkit for free-energy calculation setup/analysis and biomolecular structure handling☆64Updated 4 years ago
- Analysis of non-covalent interactions in MD trajectories☆59Updated 7 months ago
- INSert membrANE - A simple, versatile tool for building coarse-grained simulation systems☆65Updated last year
- OpenMM plugin to interface with PLUMED☆68Updated 5 months ago
- Q6 Repository -- EVB, FEP and LIE simulator.☆34Updated last year
- Benchmark sets for binding free energy calculations: Perpetual review paper, discussion, datasets, and standards☆44Updated 3 years ago
- An application for configuring and running simulations with OpenMM☆71Updated 2 weeks ago
- Gaussian Accelerated Molecular Dynamics (GaMD) is a computational method for both unconstrained enhanced sampling and free energy calcula…☆83Updated 3 weeks ago
- An OpenMM plugin that implements the Alchemical Transfer Potential☆40Updated 2 years ago
- Describe and apply transformation on molecular structures and topologies☆118Updated this week
- A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.☆72Updated 2 years ago
- Code and resources for the EPSRC BioSimSpace project.☆79Updated 8 months ago
- A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4☆33Updated last month
- Trusted force field files for gromacs☆56Updated 9 months ago
- Automatic MARTINI parametrization of small organic molecules☆67Updated 2 months ago
- Biobb (BioExcel building blocks) packages are Python building blocks that create new layer of compatibility and interoperability over pop…☆59Updated this week
- Set up relative free energy calculations using a common scaffold☆24Updated 3 months ago
- A general small molecule force field descended from AMBER99 and parm@Frosst, available in the SMIRNOFF format☆29Updated 10 months ago
- 📐 Symmetry-corrected RMSD in Python☆100Updated 2 months ago
- Alchemical mutation scoring map☆39Updated 3 years ago
- mdciao: Accessible Analysis and Visualization of Molecular Dynamics Simulation Data☆35Updated 2 weeks ago
- A fast solver for large scale MBAR/UWHAM equations☆39Updated 11 months ago
- Modeling with limited data☆59Updated 3 weeks ago
- Best practice document for alchemical free energy calculations going to livecoms journal☆75Updated 2 weeks ago
- Weighted Ensemble simulation framework in Python☆56Updated last month
- A tool for setting up free energy simulations.☆35Updated 2 years ago
- ☆37Updated 11 months ago
- ☆65Updated last week