jrhaberstroh / gromacs-scriptsLinks
A collection of scripts which I have developed to use GROMACS, for both compute clusters and post-simulation analysis.
☆11Updated 11 years ago
Alternatives and similar repositories for gromacs-scripts
Users that are interested in gromacs-scripts are comparing it to the libraries listed below
Sorting:
- A collections of scripts for working molecular dynamics simulations☆44Updated last year
- Lee-Ping's general purpose script for running OpenMM molecular dynamics simulations☆28Updated last year
- Restraintmaker is a tool intended to build Position or Distance restraints for Molecular Dynamics simulations (or any other simulation te…☆19Updated 2 years ago
- scripts for analyzing molecular dynamics trajectories using VMD☆39Updated 10 years ago
- Q6 Repository -- EVB, FEP and LIE simulator.☆33Updated last year
- Tutorial to run AMBER umbrella COM restraint code and derive free energy of transfer profile for methanol through DMPC membrane☆37Updated last year
- A jupyter notebook for the analysis of Funnel Metadynamics simulation data.☆8Updated 3 years ago
- ☆27Updated 3 years ago
- A simple yet versatile toolkit to setup quantum mechanical/molecular mechanical (QM/MM) calculations from molecular dynamics trajectories…☆29Updated last year
- Utilities to assist with Amber Molecular Dynamics structure preparation and MMPBSA.py energy methods☆19Updated 5 years ago
- Python code for generating Boresch restraints from MD simulations☆22Updated 2 years ago
- Package for reading, analysis and visualization of metadynamics HILLS☆35Updated last year
- Challenge details, inputs, and (eventually) results for the SAMPL8 series of challenges☆24Updated last month
- Random Acceleration Molecular Dynamics in GROMACS☆37Updated 11 months ago
- Analysis of non-covalent interactions in MD trajectories☆58Updated 6 months ago
- To run metadynamics simulations using openMM (based on Peter Eastman's script)☆13Updated 6 years ago
- McDock: Simple Monte Carlo docking algorithm in C++☆10Updated 8 years ago
- MM and QM/MM setup for a metalloprotein using GROMACS, Chemshell and ORCA (Using the CHARMM forcefield (both in GROMACS and with Chemshe…☆23Updated last year
- A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4☆32Updated 3 weeks ago
- Sample inputs and tutorial for GROMACS-2022/CP2K QMMM interface☆35Updated 3 years ago
- Stable version of MCCE.☆10Updated 9 months ago
- A middleware python tool for computational drug discovery on HPC architectures☆9Updated last year
- Advanced toolkit for binding free energy calculations☆32Updated last month
- A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆39Updated 2 years ago
- ChEMBL Similarity Search☆17Updated 4 years ago
- A python module for flexible Poisson-Boltzmann based pKa calculations with proton tautomerism☆61Updated last year
- Computational Chemistry Workflows☆54Updated 2 years ago
- Tools, tutorials, and wiki for GROMACS☆20Updated 4 years ago
- Materials for 0.5-day MDAnalysis workshops☆11Updated 5 months ago
- ☆34Updated last year