pnnl / nmrfit
Quantitative NMR analysis through least-squares fit of spectroscopy data
☆11Updated 5 years ago
Alternatives and similar repositories for nmrfit:
Users that are interested in nmrfit are comparing it to the libraries listed below
- Physical validation of molecular simulations☆56Updated 2 months ago
- Command line interface for MDAnalysis☆20Updated 8 months ago
- A project (and object) for storing, manipulating, and converting molecular mechanics data.☆73Updated this week
- Flexible storage of chemical topology for molecular simulation☆58Updated this week
- NMRforMD is a python script for the calculation of NMR relaxation time T1 and T2 from molecular dynamics trajectory file.☆23Updated 3 months ago
- Cavity molecular dynamics simulations for vibrational strong and ultrastrong coupling, including code implementation, job submission, dat…☆12Updated 2 months ago
- Quantum Chemistry Web Platform☆68Updated 2 weeks ago
- Generate coarse-grained molecular dynamics models from atomistic trajectories.☆63Updated 2 years ago
- Jupyter Notebooks and supporting files for incorporating Python programming into a lower division analytical chemistry course☆9Updated 2 years ago
- SpectroChemPy is a framework for processing, analyzing and modeling spectroscopic data for chemistry with Python☆138Updated this week
- A series of jupyter notebooks to help chemistry students learn python for analytical chemistry☆47Updated 3 years ago
- ☆58Updated 4 months ago
- Python package for modelling enzyme reactions using Monte carlo sampling from parameter distributions☆29Updated 3 years ago
- OpenMM-based framework for absolute and relative binding free energy calculations with the Alchemical Transfer Method☆131Updated last month
- Molecular mass calculations.☆60Updated 5 months ago
- Enable cheminformatics and quantum chemistry☆72Updated last year
- Tinker: Software Tools for Molecular Design☆138Updated 3 weeks ago
- Computational Chemistry Input Generator☆43Updated 4 months ago
- An interoperable Python framework for biomolecular simulation.☆107Updated this week
- A Python library for NMR simulation☆24Updated last year
- Hands-on workshop showing good software development practices to create a Python package.☆37Updated 11 months ago
- ☆64Updated last year
- Force fields produced by the Open Force Field Initiative☆148Updated 3 weeks ago
- MD trajectory server☆34Updated last year
- ☆123Updated 11 months ago
- Python code for learning Molecular Dynamics simulations☆52Updated 4 years ago
- A Python utility for the processing and quantification of chromatography data☆39Updated 5 months ago
- The IUPAC WorldFAIR Cookbook for FAIR chemical data☆25Updated 2 months ago
- mdciao: Accessible Analysis and Visualization of Molecular Dynamics Simulation Data☆32Updated 2 weeks ago
- This software allows users to perform statistical test to determine if a given molecular simulation is consistent with the thermodynamic …☆14Updated 6 years ago