mdpoleto / tupa
TUPÃ was developed to analyze electric field properties in molecular simulations
☆20Updated 6 months ago
Related projects ⓘ
Alternatives and complementary repositories for tupa
- ☆57Updated this week
- A comprehensive tool for analyzing liquid solvation structure.☆46Updated 4 months ago
- MLP training for molecular systems☆40Updated 2 weeks ago
- Ensembler is a python package that provides fast and easy access to 1D and 2D model system simulations. It can be used for method develop…☆51Updated 6 months ago
- OpenMM plugin to interface with PLUMED☆59Updated last week
- Quick Reaction Coordinate using Python☆36Updated 4 months ago
- Enhanced sampling methods for molecular dynamics simulations☆36Updated last year
- ☆10Updated 4 years ago
- Physical validation of molecular simulations☆55Updated this week
- A Package for Parametrization of Molecular Mechanics Force Fields☆29Updated 2 years ago
- Generate coarse-grained molecular dynamics models from atomistic trajectories.☆60Updated last year
- Pyssian is an object oriented library for parsing Gaussian logfiles and input files which aims to facilitate the everyday scripting of co…☆18Updated 9 months ago
- Poltype 2: Automated Parameterization and Free Energy Prediction for AMOEBA☆41Updated last week
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆48Updated 2 months ago
- A project (and object) for storing, manipulating, and converting molecular mechanics data.☆71Updated this week
- Program for revealing non-covalent interactions☆32Updated 2 years ago
- ☆16Updated last month
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆61Updated this week
- Quantum Mechanical Bespoke Force Field Derivation Toolkit☆95Updated 4 months ago
- A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.☆60Updated last year
- Materials for the 2021 PRACE Workshop @ SurfSARA☆31Updated 3 years ago
- RESP with inter- and intra-molecular constraints in Psi4.☆29Updated last year
- ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…☆61Updated this week
- ☆64Updated 10 months ago
- tmQM dataset files☆46Updated 3 months ago
- ☆44Updated 2 months ago
- ☆39Updated 2 weeks ago
- Package for consistent reporting of relative free energy results☆37Updated 5 months ago
- Conversion of coarsegrain to atomistic (complete rewrite of the original CG2AT)☆30Updated 4 months ago
- Automatic MARTINI parametrization of small organic molecules☆61Updated 2 weeks ago