alanwilter / acpype
OFFICIAL: AnteChamber PYthon Parser interfacE
☆216Updated last month
Alternatives and similar repositories for acpype:
Users that are interested in acpype are comparing it to the libraries listed below
- gmx_MMPBSA is a new tool based on AMBER's MMPBSA.py aiming to perform end-state free energy calculations with GROMACS files.☆240Updated last month
- the simple alchemistry library☆204Updated 2 months ago
- PROPKA predicts the pKa values of ionizable groups in proteins and protein-ligand complexes based in the 3D structure.☆277Updated last year
- PDB2PQR - determining titration states, adding missing atoms, and assigning charges/radii to biomolecules.☆137Updated last month
- Describe and apply transformation on molecular structures and topologies☆105Updated this week
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆173Updated last year
- Toolkit for free-energy calculation setup/analysis and biomolecular structure handling☆140Updated 2 months ago
- CHARMM and AMBER forcefields for OpenMM (with small molecule support)☆275Updated last week
- An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.☆183Updated last year
- Force fields produced by the Open Force Field Initiative☆146Updated last month
- Interface for AutoDock, molecule parameterization☆223Updated 3 weeks ago
- OpenMM tutorial for the MSBS course☆158Updated last week
- LiveCoMS GROMACS Tutorials Paper☆110Updated 5 years ago
- The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation avai…☆327Updated last week
- Python implementation of the multistate Bennett acceptance ratio (MBAR)☆246Updated 4 months ago
- binding free energy estimator 2☆109Updated 2 months ago
- The Binding Affinity Tool (BAT.py) is a fully automated tool for absolute binding free energy (ABFE) and relative binding free energy (RB…☆186Updated 2 weeks ago
- OpenMM-based framework for absolute and relative binding free energy calculations with the Alchemical Transfer Method☆129Updated last week
- Reduce - tool for adding and correcting hydrogens in PDB files☆134Updated 3 months ago
- A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.☆261Updated last week
- Interactive data analysis and visualisation with chemical intelligence☆107Updated last week
- tools for GROMACS☆102Updated 4 months ago
- Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse☆183Updated 3 weeks ago
- A Tool to process and visualize the results of molecular dynamics simulations(GROMACS).☆65Updated 6 months ago
- Auto3D generates low-energy conformers from SMILES/SDF☆156Updated 6 months ago
- ☆91Updated 3 years ago
- Interaction Fingerprints for protein-ligand complexes and more☆387Updated 2 weeks ago
- Generate input parameters and coordinates for atomistic and coarse-grained simulations of polymers, ssDNA, and carbohydrates☆136Updated 4 months ago
- Visual Interactive Analysis of Molecular Dynamics☆279Updated this week
- GromacsWrapper wraps system calls to GROMACS tools into thin Python classes (GROMACS 4.6.5 - 2024 supported).☆172Updated 4 months ago