JoaoRodrigues / openmm_scriptsLinks
Collection of Python scripts to setup and run simulations with OpenMM
☆17Updated 5 years ago
Alternatives and similar repositories for openmm_scripts
Users that are interested in openmm_scripts are comparing it to the libraries listed below
Sorting:
- Computational Chemistry Workflows☆56Updated 3 years ago
- Fully automated high-throughput MD pipeline☆86Updated this week
- ☆25Updated last year
- Tool to predict water molecules placement and energy in ligand binding sites☆34Updated 3 months ago
- Utilities to assist with Amber Molecular Dynamics structure preparation and MMPBSA.py energy methods☆19Updated 6 years ago
- Full automation of relative protein-ligand binding free energy calculations in GROMACS☆46Updated 4 years ago
- A collections of scripts for working molecular dynamics simulations☆44Updated 4 months ago
- Analysis of non-covalent interactions in MD trajectories☆66Updated 11 months ago
- An OpenMM plugin that implements the Alchemical Transfer Potential☆39Updated 2 years ago
- Python package built on NAMD/OpenMM and OpenMMTools to perform binding free energy calculations using the TIES protocol.☆34Updated 2 years ago
- ☆28Updated 7 months ago
- Random Acceleration Molecular Dynamics in GROMACS☆41Updated last year
- RF-Score-VS binary☆31Updated 7 years ago
- This is a SnakeMake based workflow for ABFE calculations that can be easily scaled in a high-throughput manner via Slurm for example.☆58Updated last week
- ☆47Updated 5 years ago
- Biobb (BioExcel building blocks) packages are Python building blocks that create new layer of compatibility and interoperability over pop…☆63Updated this week
- ☆32Updated 2 years ago
- ☆14Updated 5 months ago
- A tutorials suite for BioSimSpace.☆31Updated 2 months ago
- An open library to work with pharmacophores.☆48Updated 2 years ago
- Tutorial to run AMBER umbrella COM restraint code and derive free energy of transfer profile for methanol through DMPC membrane☆39Updated 2 years ago
- PyRod - Tracing water molecules in molecular dynamics simulations☆55Updated last month
- Open-source tool for synthons-based library design.☆83Updated 11 months ago
- ☆17Updated last year
- Simulation-Enabled Estimation of Kinetic Rates - Version 2☆33Updated 2 weeks ago
- Gaussian Accelerated Molecular Dynamics (GaMD) is a computational method for both unconstrained enhanced sampling and free energy calcula…☆89Updated 5 months ago
- A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆39Updated 2 years ago
- Cryptic pocket prediction using AlphaFold 2☆24Updated 3 years ago
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆45Updated 3 years ago
- Tool suite for analysing molecular dynamics trajectories using network analysis and PRS☆52Updated 6 months ago