Becksteinlab / GromacsWrapperLinks
GromacsWrapper wraps system calls to GROMACS tools into thin Python classes (GROMACS 4.6.5 - 2024 supported).
☆180Updated last month
Alternatives and similar repositories for GromacsWrapper
Users that are interested in GromacsWrapper are comparing it to the libraries listed below
Sorting:
- Describe and apply transformation on molecular structures and topologies☆125Updated last week
- An open tool implementing some recommended practices for analyzing alchemical free energy calculations☆132Updated last year
- the simple alchemistry library☆222Updated this week
- OFFICIAL: AnteChamber PYthon Parser interfacE☆236Updated 4 months ago
- WESTPA: The Weighted Ensemble Simulation Toolkit with Parallelization and Analysis☆207Updated 2 weeks ago
- A document for the Living Journal of Computational Molecular Science (LiveCoMS) which describes basic training for molecular simulations …☆115Updated 6 years ago
- (outdated) fork of https://gitlab.com/gromacs/gromacs☆53Updated 2 years ago
- Python interface of cpptraj☆184Updated 9 months ago
- INSert membrANE - A simple, versatile tool for building coarse-grained simulation systems☆67Updated last year
- LiveCoMS GROMACS Tutorials Paper☆128Updated 6 years ago
- Python implementation of the multistate Bennett acceptance ratio (MBAR)☆273Updated last week
- An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.☆187Updated 2 years ago
- Force fields produced by the Open Force Field Initiative☆161Updated this week
- Sire Molecular Simulations Framework☆96Updated 2 years ago
- OpenMM plugin to interface with PLUMED☆68Updated 7 months ago
- Experimental and calculated small molecule hydration free energies☆124Updated 3 years ago
- LOOS: a lightweight object-oriented structure analysis library☆125Updated this week
- PDB2PQR - determining titration states, adding missing atoms, and assigning charges/radii to biomolecules.☆156Updated 7 months ago
- OpenMM-based framework for absolute and relative binding free energy calculations with the Alchemical Transfer Method☆141Updated this week
- clusterize molecular dynamic trajectories (amber, gromacs, charmm, namd, pdb...)☆119Updated last year
- ☆56Updated 2 years ago
- Toolkit for free-energy calculation setup/analysis and biomolecular structure handling☆160Updated 2 months ago
- Martini 3 small molecule database☆66Updated 3 weeks ago
- Generate input parameters and coordinates for atomistic and coarse-grained simulations of polymers, ssDNA, and carbohydrates☆169Updated this week
- Conversion tool for molecular simulations☆213Updated last year
- An open source Python framework for transition interface and path sampling calculations.☆115Updated 4 months ago
- Biomolecular simulation trajectory/data analysis.☆157Updated last week
- Automatic MARTINI parametrization of small organic molecules☆69Updated 4 months ago
- A repository containing the build steps for the ccpbiosim workshop on QM/MM☆67Updated 2 weeks ago
- Toolkit for free-energy calculation setup/analysis and biomolecular structure handling☆66Updated 4 years ago