intbio / gromacs_ff
Trusted force field files for gromacs
☆45Updated 4 months ago
Alternatives and similar repositories for gromacs_ff:
Users that are interested in gromacs_ff are comparing it to the libraries listed below
- An OpenMM plugin that implements the Alchemical Transfer Potential☆40Updated last year
- Simple protein-ligand complex simulation with OpenMM☆81Updated last year
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆75Updated last year
- ☆52Updated last year
- EnzyHTP is a python library that automates the complete life-cycle of enzyme modeling☆15Updated this week
- Computational Chemistry Workflows☆54Updated 2 years ago
- An automatic workflow to perform MM/GB(PB)SA calculations from force field building, and structure optimization to free energy calculatio…☆102Updated 4 months ago
- Full automation of relative protein-ligand binding free energy calculations in GROMACS☆44Updated 3 years ago
- ☆69Updated 8 months ago
- ☆39Updated 7 months ago
- binding free energy estimator 2☆111Updated 3 months ago
- Create or modify Rosetta params files (topology files) from scratch, RDKit mols or another params file☆32Updated 11 months ago
- The public versio☆47Updated last year
- Random Acceleration Molecular Dynamics in GROMACS☆34Updated 7 months ago
- Gaussian Accelerated Molecular Dynamics (GaMD) is a computational method for both unconstrained enhanced sampling and free energy calcula…☆77Updated 9 months ago
- Deep Site and Docking Pose (DSDP) is a blind docking strategy accelerated by GPUs, developed by Gao Group. For the site prediction part, …☆56Updated 4 months ago
- Fully automated high-throughput MD pipeline☆56Updated 3 weeks ago
- pyCHARMM tutorial, documentation and examples. This repository contains materials originally from the pyCHARMM Workshop run at the Univer…☆66Updated last month
- ☆48Updated last month
- MM-PBSA method for GROMACS. For full description, please visit homepage:☆67Updated this week
- A python toolkit for analysing membrane protein-lipid interactions.☆63Updated last year
- Tutorial on the setup and simulation of a membrane protein with AMBER Lipid21 and PACKMOL-Memgen☆58Updated last year
- Force Fields☆56Updated last month
- ☆26Updated 9 months ago
- ☆55Updated last year
- FreeSASA Python Module☆50Updated last year
- Modeling with limited data☆56Updated 3 months ago
- Workshop teaching QMMM using Amber☆60Updated 2 years ago
- A set of python tools to deal with PDB chemical components definitions for small molecules, taken from the wwPDB Chemical Component Dicti…☆54Updated last week