pnnl / nmrfitLinks
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
Sorting:
- Command line interface for MDAnalysis☆21Updated last year
- Template of molecule for LAMMPS☆12Updated last year
- NMRforMD is a python script for the calculation of NMR relaxation time T1 and T2 from molecular dynamics trajectory file.☆25Updated 2 months ago
- Quantum Chemistry Web Platform☆70Updated 4 months ago
- Tinker: Software Tools for Molecular Design☆142Updated 3 weeks ago
- Physical validation of molecular simulations☆56Updated last week
- SpectroChemPy is a framework for processing, analyzing and modeling spectroscopic data for chemistry with Python☆149Updated this week
- Repository of the gromacstutorials webpage☆11Updated 2 months ago
- Cavity molecular dynamics simulations for vibrational strong and ultrastrong coupling, including code implementation, job submission, dat…☆14Updated 3 weeks ago
- ARC - Automatic Rate Calculator☆46Updated this week
- A project (and object) for storing, manipulating, and converting molecular mechanics data.☆77Updated this week
- A hierarchical, component based molecule builder☆193Updated this week
- Python API for NIST Chemistry WebBook☆40Updated 2 months ago
- Generate coarse-grained molecular dynamics models from atomistic trajectories.☆64Updated 2 years ago
- Flexible storage of chemical topology for molecular simulation☆62Updated this week
- LOOS: a lightweight object-oriented structure analysis library☆125Updated 3 months ago
- Quickly generate, start and analyze benchmarks for molecular dynamics simulations.☆79Updated 10 months ago
- generate HPC scheduler systems jobs input scripts and submit these scripts to HPC systems and poke until they finish☆51Updated this week
- Computational Chemistry Input Generator☆48Updated 8 months ago
- Tinker-GPU: Next Generation of Tinker with GPU Support☆51Updated 2 weeks ago
- python simulation interface for molecular modeling☆95Updated 3 years ago
- Scripts, codes, and initial structures required to reproduce the phase diagram of monolayer nanoconfined water.☆10Updated last year
- Modern and fast molecular analysis and modeling library for C++ and Python☆35Updated 2 months ago
- The IUPAC WorldFAIR Cookbook for FAIR chemical data☆25Updated 2 months ago
- ☆12Updated 4 years ago
- This software allows users to perform statistical test to determine if a given molecular simulation is consistent with the thermodynamic …☆14Updated 7 years ago
- A series of jupyter notebooks to help chemistry students learn python for analytical chemistry☆48Updated 3 years ago
- The database of chemical parameters used with Reaction Mechanism Generator☆109Updated this week
- A Benchmark Implementation of COSMO-SAC☆64Updated 3 weeks ago
- Collective variables library for molecular simulation and analysis programs☆227Updated last week