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(outdated) fork of https://gitlab.com/gromacs/gromacs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:
- Toolkit for free-energy calculation setup/analysis and biomolecular structure handling☆66Updated 4 years ago
- A python module for flexible Poisson-Boltzmann based pKa calculations with proton tautomerism☆61Updated last year
- Analysis of non-covalent interactions in MD trajectories☆63Updated 9 months ago
- Best practice document for alchemical free energy calculations going to livecoms journal☆78Updated 3 weeks ago
- Q6 Repository -- EVB, FEP and LIE simulator.☆34Updated last year
- 📐 Symmetry-corrected RMSD in Python☆107Updated last month
- Benchmark sets for binding free energy calculations: Perpetual review paper, discussion, datasets, and standards☆44Updated 4 years ago
- OpenMM plugin to interface with PLUMED☆69Updated 8 months ago
- ☆56Updated 2 years ago
- A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.☆72Updated 2 years ago
- A general small molecule force field descended from AMBER99 and parm@Frosst, available in the SMIRNOFF format☆30Updated last year
- Trusted force field files for gromacs☆61Updated 11 months ago
- Set up relative free energy calculations using a common scaffold☆24Updated 2 months ago
- Gaussian Accelerated Molecular Dynamics (GaMD) is a computational method for both unconstrained enhanced sampling and free energy calcula…☆86Updated 3 months ago
- Code and resources for the EPSRC BioSimSpace project.☆78Updated last month
- A fast solver for large scale MBAR/UWHAM equations☆40Updated last year
- Modeling with limited data☆59Updated 3 months ago
- Biobb (BioExcel building blocks) packages are Python building blocks that create new layer of compatibility and interoperability over pop…☆61Updated last month
- Describe and apply transformation on molecular structures and topologies☆126Updated this week
- INSert membrANE - A simple, versatile tool for building coarse-grained simulation systems☆67Updated last year
- Automatic MARTINI parametrization of small organic molecules☆69Updated 5 months ago
- A tool for setting up free energy simulations.☆36Updated 3 years ago
- RESP with inter- and intra-molecular constraints in Psi4.☆32Updated 2 years ago
- An OpenMM plugin that implements the Alchemical Transfer Potential☆39Updated 2 years ago
- ☆65Updated 3 months ago
- GromacsWrapper wraps system calls to GROMACS tools into thin Python classes (GROMACS 4.6.5 - 2024 supported).☆181Updated last month
- An application for configuring and running simulations with OpenMM☆74Updated last week
- Advanced toolkit for binding free energy calculations☆33Updated last month
- Martini 3 small molecule database☆66Updated 3 weeks ago
- Random Acceleration Molecular Dynamics in GROMACS☆39Updated last year