jag1g13 / pycgtoolLinks
Generate coarse-grained molecular dynamics models from atomistic trajectories.
☆64Updated 2 years 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☆68Updated 4 months ago
- Physical validation of molecular simulations☆57Updated 2 months ago
- a python package for the interfacial analysis of molecular simulations☆93Updated last month
- Martini 3 small molecule database☆65Updated last month
- A comprehensive tool for analyzing liquid solvation structure.☆54Updated 2 months ago
- ☆72Updated 9 months ago
- Swarm-CG: Automatic Parametrization of Bonded Terms in MARTINI-based Coarse-Grained Models of Simple to Complex Molecules via Fuzzy Self-…☆45Updated last year
- OpenMM plugin to interface with PLUMED☆68Updated 7 months ago
- Python version of the modified Seminario method code☆16Updated 4 years ago
- An open source Python framework for transition interface and path sampling calculations.☆114Updated 3 months ago
- scripts for analyzing molecular dynamics trajectories using VMD☆39Updated 10 years ago
- Materials for the 2021 PRACE Workshop @ SurfSARA☆30Updated 3 years ago
- A repository for tutorials and FAQ's about LigParGen☆23Updated 7 years ago
- PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.☆43Updated last year
- Quantum Mechanical Bespoke Force Field Derivation Toolkit☆101Updated last year
- Python code for learning Molecular Dynamics simulations☆53Updated 4 years ago
- Best Practices article intended for LiveCoMS☆42Updated 5 years ago
- A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.☆72Updated 2 years ago
- Enhanced sampling methods for molecular dynamics simulations☆39Updated 2 years ago
- MDAnalysis wrapper around Packmol☆33Updated 2 years ago
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆70Updated last month
- Using supervised machine learning to build collective variables for accelerated sampling☆28Updated 7 years ago
- Experimental and calculated small molecule hydration free energies☆124Updated 2 years ago
- Dynamic Histogram Analysis To Determine Free Energies and Rates from Biased Simulations☆20Updated 7 years ago
- Analyse Rotational Diffusion Tensor from MD Simulations☆21Updated 11 months ago
- Implementing OPLS-AA/M Force field in OpenMM from CHARMM formatted parameter files☆14Updated 9 years ago
- ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…☆86Updated last week
- 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☆37Updated last year
- RESP with inter- and intra-molecular constraints in Psi4.☆32Updated 2 years ago