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 3 months ago
- Physical validation of molecular simulations☆56Updated 2 months ago
- A comprehensive tool for analyzing liquid solvation structure.☆54Updated last month
- Martini 3 small molecule database☆64Updated last month
- 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 6 months ago
- scripts for analyzing molecular dynamics trajectories using VMD☆39Updated 10 years ago
- a python package for the interfacial analysis of molecular simulations☆92Updated 3 weeks ago
- ☆71Updated 8 months ago
- An open source Python framework for transition interface and path sampling calculations.☆112Updated 3 months ago
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆70Updated last month
- RESP with inter- and intra-molecular constraints in Psi4.☆32Updated 2 years ago
- ☆65Updated last month
- Materials for the 2021 PRACE Workshop @ SurfSARA☆30Updated 3 years ago
- Using supervised machine learning to build collective variables for accelerated sampling☆28Updated 7 years ago
- A document for the Living Journal of Computational Molecular Science (LiveCoMS) which describes basic training for molecular simulations …☆115Updated 6 years ago
- Quantum Mechanical Bespoke Force Field Derivation Toolkit☆101Updated last year
- Package for reading, analysis and visualization of metadynamics HILLS☆36Updated last year
- A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.☆72Updated 2 years ago
- A python class for building a ZMatrix from a RDKit molecule. We can also do coordinate transformations between ZMatrix and Cartesian spac…☆15Updated 2 years ago
- Enhanced sampling methods for molecular dynamics simulations☆38Updated 2 years ago
- ☆61Updated 2 months ago
- A Python toolkit for the analyis of lipid membrane simulations☆32Updated last month
- A fast solver for large scale MBAR/UWHAM equations☆39Updated last year
- Best Practices article intended for LiveCoMS☆42Updated 5 years ago
- Python version of the modified Seminario method code☆16Updated 4 years ago
- Suite of programs to perform non-linear dimensionality reduction -- sketch-map in particular☆46Updated 11 months ago
- INSert membrANE - A simple, versatile tool for building coarse-grained simulation systems☆65Updated last year
- Quickly generate, start and analyze benchmarks for molecular dynamics simulations.☆80Updated last year
- A python module for flexible Poisson-Boltzmann based pKa calculations with proton tautomerism☆60Updated last year