intbio / gmx_protocolsLinks
Protocols for running MD simulations in Gromacs
☆10Updated last year
Alternatives and similar repositories for gmx_protocols
Users that are interested in gmx_protocols are comparing it to the libraries listed below
Sorting:
- Utilities to assist with Amber Molecular Dynamics structure preparation and MMPBSA.py energy methods☆19Updated 6 years ago
- Collection of Python scripts to setup and run simulations with OpenMM☆17Updated 5 years ago
- Analysis of contacts in molecular dynamics trajectories☆45Updated 6 years ago
- Parallelized Open Babel & Autodock suite Pipeline☆24Updated 7 years ago
- parKVFinder: thread-level parallel KVFinder☆15Updated 8 months ago
- The code for the QuickVina homepage.☆36Updated 3 years ago
- LIGSIFT: An open-source tool for ligand structural alignment and virtual screening☆15Updated 7 years ago
- Fully automated high-throughput MD pipeline☆86Updated last week
- pymol implementation of WaterDock with Akshay Sridhar (@akshay-sridhar) and refactoring work by Patrick McCubbin (@mccubbinp)☆11Updated last year
- A repository for the development of data analysis tools for replica exchange molecular dynamics (REMD) simulations☆13Updated 2 years ago
- Scores for Hydrophobicity and Charges based on SASAs☆40Updated 7 months ago
- MMTSB Tool Set☆32Updated 2 weeks ago
- MD pharmacophores and virtual screening☆34Updated 2 years ago
- A collections of scripts for working molecular dynamics simulations☆45Updated 5 months ago
- ☆14Updated 6 months ago
- Create or modify Rosetta params files (topology files) from scratch, RDKit mols or another params file☆36Updated 2 weeks ago
- Trusted force field files for gromacs☆66Updated last year
- Computational Chemistry Workflows☆56Updated 3 years ago
- Protocols and tools to run (automated) atomistic simulations of enzyme-ligand systems☆21Updated 4 years ago
- Open-source online virtual screening tools for large databases☆35Updated 3 weeks ago
- PCA and normal mode analysis of proteins☆20Updated last year
- Scripts used for Mulligan et al. (2020): Computationally-designed peptide macrocycle inhibitors of New Delhi metallo-beta-lactamase 1☆19Updated 4 years ago
- Fully automated docking pipeline (can be run in distributed environments)☆53Updated 2 weeks ago
- ☆28Updated 8 months ago
- Fraction of Common Contacts Clustering Algorithm for Protein Structures☆27Updated 4 years ago
- Full automation of relative protein-ligand binding free energy calculations in GROMACS☆46Updated 4 years ago
- RF-Score-VS binary☆31Updated 7 years ago
- Automated construction of protein chimeras and their analysis.☆15Updated 2 years ago
- ☆26Updated last month
- Pocket to Concavity is a tool for refinement of Protein-Ligand binding site shape from alpha-spheres☆16Updated last year