vosegaard / simpson
☆22Updated 5 years ago
Alternatives and similar repositories for simpson:
Users that are interested in simpson are comparing it to the libraries listed below
- A Python library for NMR simulation☆23Updated last year
- A python module to import NMR data stored in Bruker / TopSpin, TecMag / NTNMR, Magritek / Kea or Chemagnetics / Spinsight format☆33Updated last year
- Automatic detection of equilibrated regions of molecular simulations☆17Updated 8 years ago
- LiquidDiffract is a GUI program to process experimental X-ray diffraction data of liquids/amorphous solids.☆19Updated 8 months ago
- Reads Gromacs EDR file to populate a pandas dataframe☆31Updated 3 months ago
- Quickly generate, start and analyze benchmarks for molecular dynamics simulations.☆77Updated 5 months ago
- A Python module for scripting with Q-Chem☆14Updated 2 years ago
- A Python module for processing NMR spectra.☆22Updated this week
- A plugin that allows the use of Tensorflow in Hoomd-Blue for GPU-accelerated ML+MD☆31Updated 6 months ago
- Cassandra is a Monte Carlo package to conduct atomistic simulations.☆43Updated 9 months ago
- Analysis of Molecular Dynamics output in the IPython Notebook☆10Updated 8 years ago
- a tool for creating Molecular Dynamics-ready models of polymeric systems☆22Updated 5 years ago
- A fast solid-state NMR spectrum simulation and analysis library.☆36Updated 3 weeks ago
- MolMod is a collection of molecular modelling tools for python.☆58Updated last year
- Core-Level Spectroscopy Simulations in Python☆40Updated last month
- Crystal structure container and parsers for structure formats.☆35Updated 3 months ago
- A python program for calculating the mass of XAFS [X-Ray Absorption Fine Structure] samples. The chemical formula parser understands pare…☆9Updated last month
- A module for working with NMR data in Python☆218Updated 3 months ago
- A Toolbox for Post-Processing Quantum Chemical Wavefunction Data☆91Updated 3 years ago
- A set of Python utilities for reading JCAMP-DX files.☆54Updated last month
- Reads crystallographic cif files and simulates diffraction☆58Updated last week
- Free Objects for Crystallography : Fox / ObjCryst++☆23Updated 5 months ago
- A package for managing pair-potential derivation using MultiState Iterative Boltzmann Inversion (MS-IBI)☆13Updated 5 months ago
- Condor: a simulation tool for flash X-ray imaging☆25Updated last year
- Debye's scattering equation & other analysis of atomistic models.☆51Updated last year
- Parallelization of the commonly used MobCal suite to calculate ion mobilities and collision cross sections☆12Updated 2 months ago
- MDAnalysis wrapper around Packmol☆29Updated last year
- ☆57Updated 3 months ago
- A versatile and interactive package for solving crystal structures from powder diffraction data☆12Updated 2 months ago
- IQmol is an open source molecular editor and visualization package☆99Updated 2 years ago