shekfeh / gromacs-tutorialsLinks
Some GROMACS tutorials using methane and water
☆15Updated 8 years ago
Alternatives and similar repositories for gromacs-tutorials
Users that are interested in gromacs-tutorials are comparing it to the libraries listed below
Sorting:
- Database of hand-built OPLS-AA parameters and topologies for 464 molecules. Zip files contains parameter and topologies for OpenMM, Groma…☆35Updated 6 years ago
- A python script to prepare GROMACS input files using INTERFACE forcefield☆24Updated 3 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
- Package for reading, analysis and visualization of metadynamics HILLS☆35Updated last year
- scripts for analyzing molecular dynamics trajectories using VMD☆39Updated 10 years ago
- Materials, issues and things for the 2018 Workshop and Hackathon☆14Updated 5 years ago
- PyL3dMD: Python LAMMPS 3D Molecular Descriptors Package☆30Updated last year
- Tools, tutorials, and wiki for GROMACS☆20Updated 5 years ago
- Examples of applications of pymbar to various problems in simulation and experiment☆22Updated 10 years ago
- Gromacs Implementation of OPLS-AAM Force field☆14Updated 6 years ago
- Main code repository for the PLUMED-GUI plugin for VMD☆17Updated 3 months ago
- Running a molecular simulation with the polarizable force field in LAMMPS☆19Updated 2 years ago
- Sample inputs and tutorial for GROMACS-2022/CP2K QMMM interface☆35Updated 3 years ago
- Q6 Repository -- EVB, FEP and LIE simulator.☆34Updated last year
- ☆71Updated 7 months ago
- A simple yet versatile toolkit to setup quantum mechanical/molecular mechanical (QM/MM) calculations from molecular dynamics trajectories…☆29Updated last year
- A simple program to solve the Eyring Equation and first/second order kinetics.☆20Updated last month
- Temperature generator for Replica Exchange MD simulations☆28Updated 2 years ago
- User Guide for MDAnalysis☆28Updated this week
- A simple workflow for minimum energy conformer search based on force field optimization methods (UFF and MMFF94) available from RDKit.☆12Updated 5 years ago
- Repository of the data for PLUMED Masterclass 22.3☆14Updated last year
- Martini 3 small-molecule database☆62Updated 11 months ago
- NAMD-xtb-QMMM-interface☆11Updated 5 years ago
- To run metadynamics simulations using openMM (based on Peter Eastman's script)☆13Updated 6 years ago
- Tutorials of few enhanced sampling methods along with bash script to run the method in a single shot..☆48Updated 4 years ago
- This repository gathers the NNAIMGUI code along with some instructions and readme files.☆10Updated last year
- Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents☆29Updated 3 years ago
- ☆10Updated 5 years ago
- ☆22Updated last month
- Several QM/MM tutorials for biological simulations adapted to CP2K. Tutorials adapted from AMBER, GMX, NAMD and CPMD softwares.☆22Updated 5 years ago