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 7 years ago
- PyL3dMD: Python LAMMPS 3D Molecular Descriptors Package☆31Updated last year
- Package for reading, analysis and visualization of metadynamics HILLS☆38Updated 2 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 python script to prepare GROMACS input files using INTERFACE forcefield☆25Updated 3 years ago
- scripts for analyzing molecular dynamics trajectories using VMD☆39Updated 10 years ago
- Materials, issues and things for the 2018 Workshop and Hackathon☆14Updated 4 months ago
- A simple yet versatile toolkit to setup quantum mechanical/molecular mechanical (QM/MM) calculations from molecular dynamics trajectories…☆29Updated last year
- An Integrated VMD Graphical User Interface for Molecular Packing☆27Updated 11 months ago
- Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents☆31Updated 3 years ago
- A simple program to solve the Eyring Equation and first/second order kinetics.☆21Updated 5 months ago
- Tools, tutorials, and wiki for GROMACS☆20Updated 5 years ago
- Temperature generator for Replica Exchange MD simulations☆29Updated 2 years ago
- A simple workflow for minimum energy conformer search based on force field optimization methods (UFF and MMFF94) available from RDKit.☆12Updated 5 years ago
- A repository for tutorials and FAQ's about LigParGen☆24Updated 7 years ago
- Tutorials of few enhanced sampling methods along with bash script to run the method in a single shot..☆49Updated 4 years ago
- Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package☆34Updated last week
- Examples of applications of pymbar to various problems in simulation and experiment☆23Updated 10 years ago
- Lee-Ping's general purpose script for running OpenMM molecular dynamics simulations☆31Updated last year
- Gromacs Implementation of OPLS-AAM Force field☆14Updated 7 years ago
- Restraintmaker is a tool intended to build Position or Distance restraints for Molecular Dynamics simulations (or any other simulation te…☆19Updated 3 years ago
- McDock: Simple Monte Carlo docking algorithm in C++☆10Updated 8 years ago
- Materials for 0.5-day MDAnalysis workshops☆12Updated 4 months ago
- Running a molecular simulation with the polarizable force field in LAMMPS☆20Updated 2 years ago
- COBY (Coarse Grained System Builder) can be used to create coarse-grained systems in Martini 3☆42Updated last week
- Sample inputs and tutorial for GROMACS-2022/CP2K QMMM interface☆40Updated 4 years ago
- ☆65Updated 4 months ago
- Data and script of Umbrella Sampling for molecular transmembrane☆13Updated last year
- NAMD-xtb-QMMM-interface☆11Updated 5 years ago
- ☆14Updated 5 months ago