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
- Package for reading, analysis and visualization of metadynamics HILLS☆36Updated last year
- A python script to prepare GROMACS input files using INTERFACE forcefield☆24Updated 3 years ago
- Gromacs Implementation of OPLS-AAM Force field☆14Updated 7 years ago
- PyL3dMD: Python LAMMPS 3D Molecular Descriptors Package☆31Updated last year
- 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
- scripts for analyzing molecular dynamics trajectories using VMD☆39Updated 10 years ago
- Tools, tutorials, and wiki for GROMACS☆20Updated 5 years ago
- An Integrated VMD Graphical User Interface for Molecular Packing☆24Updated 7 months ago
- Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package☆36Updated 3 weeks ago
- Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents☆29Updated 3 years ago
- Running a molecular simulation with the polarizable force field in LAMMPS☆19Updated 2 years ago
- Examples of applications of pymbar to various problems in simulation and experiment☆23Updated 10 years ago
- Data and script of Umbrella Sampling for molecular transmembrane☆14Updated last year
- A Molecular Stereostructure Descriptor based on Spherical Projection☆13Updated last year
- Materials, issues and things for the 2018 Workshop and Hackathon☆14Updated last month
- This python code creates hybrid MD/MC (NAMD/GOMC) simulations for the NVT, NPT, GCMC, and GEMC-NVT ensembles☆43Updated last week
- Temperature generator for Replica Exchange MD simulations☆29Updated 2 years ago
- ☆10Updated 5 years ago
- A simple yet versatile toolkit to setup quantum mechanical/molecular mechanical (QM/MM) calculations from molecular dynamics trajectories…☆29Updated last year
- PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.☆43Updated last year
- A simple program to solve the Eyring Equation and first/second order kinetics.☆20Updated 2 months ago
- Using neural networks for enhanced sampling in computational biophysics☆16Updated 8 years ago
- Repository of the data for PLUMED Masterclass 22.3☆14Updated last year
- Several QM/MM tutorials for biological simulations adapted to CP2K. Tutorials adapted from AMBER, GMX, NAMD and CPMD softwares.☆22Updated 5 years ago
- Accelerating Metadynamics-Based Free-Energy Calculations with Adaptive Machine Learning Potentials☆15Updated 4 years ago
- Martini 3 small molecule database☆64Updated 2 weeks ago
- Rethinking Metadynamics: From Bias Potentials to Probability Distributions☆12Updated last year
- ☆22Updated 2 months ago
- Sample inputs and tutorial for GROMACS-2022/CP2K QMMM interface☆36Updated 3 years ago