jag1g13 / pycgtoolLinks
Generate coarse-grained molecular dynamics models from atomistic trajectories.
☆65Updated 2 months ago
Alternatives and similar repositories for pycgtool
Users that are interested in pycgtool are comparing it to the libraries listed below
Sorting:
- Automatic MARTINI parametrization of small organic molecules☆72Updated 8 months ago
- ☆79Updated last year
- a python package for the interfacial analysis of molecular simulations☆94Updated this week
- scripts for analyzing molecular dynamics trajectories using VMD☆39Updated 10 years ago
- Martini 3 small molecule database☆70Updated 4 months ago
- Swarm-CG: Automatic Parametrization of Bonded Terms in MARTINI-based Coarse-Grained Models of Simple to Complex Molecules via Fuzzy Self-…☆46Updated last year
- Physical validation of molecular simulations☆57Updated last month
- A comprehensive tool for analyzing liquid solvation structure.☆54Updated 2 months ago
- Package for reading, analysis and visualization of metadynamics HILLS☆39Updated 2 years ago
- OpenMM plugin to interface with PLUMED☆74Updated 3 weeks ago
- ☆62Updated 7 months ago
- Implementing OPLS-AA/M Force field in OpenMM from CHARMM formatted parameter files☆15Updated 10 years ago
- Best Practices article intended for LiveCoMS☆42Updated 6 years ago
- A repository for tutorials and FAQ's about LigParGen☆24Updated 7 years ago
- Python code for learning Molecular Dynamics simulations☆53Updated 5 years ago
- MDAnalysis wrapper around Packmol☆37Updated 2 years ago
- Materials for the 2021 PRACE Workshop @ SurfSARA☆30Updated 4 years ago
- Python version of the modified Seminario method code☆16Updated 5 years ago
- Using supervised machine learning to build collective variables for accelerated sampling☆28Updated 7 years ago
- Quantum Mechanical Bespoke Force Field Derivation Toolkit☆105Updated last year
- Tool for generating MARTINI Polymer itps and structures☆17Updated 5 years ago
- An open source Python framework for transition interface and path sampling calculations.☆116Updated last month
- Analyse Rotational Diffusion Tensor from MD Simulations☆22Updated last year
- A document for the Living Journal of Computational Molecular Science (LiveCoMS) which describes basic training for molecular simulations …☆118Updated 7 years ago
- A python script to prepare GROMACS input files using INTERFACE forcefield☆27Updated 3 years ago
- Sample inputs and tutorial for GROMACS-2022/CP2K QMMM interface☆42Updated 2 weeks ago
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆72Updated 2 weeks ago
- Q6 Repository -- EVB, FEP and LIE simulator.☆35Updated 2 years ago
- Calculation of water/solvent partition coefficients with Gromacs.☆29Updated last year
- Python library for adaptive QM/MM methods☆28Updated 6 years ago