vosegaard / simpsonLinks
☆22Updated 6 years ago
Alternatives and similar repositories for simpson
Users that are interested in simpson are comparing it to the libraries listed below
Sorting:
- Automatic detection of equilibrated regions of molecular simulations☆17Updated 9 years ago
- A module for working with NMR data in Python☆251Updated last week
- Diffraction Integration for Advanced Light Sources☆97Updated this week
- A Python library for NMR simulation☆26Updated 2 years ago
- Quickly generate, start and analyze benchmarks for molecular dynamics simulations.☆80Updated last year
- A Python module for processing NMR spectra.☆36Updated last month
- Reads Gromacs EDR file to populate a pandas dataframe☆33Updated 3 months ago
- A python module to import NMR data stored in Bruker / TopSpin, TecMag / NTNMR, Magritek / Kea or Chemagnetics / Spinsight format☆38Updated last month
- A plugin that allows the use of Tensorflow in Hoomd-Blue for GPU-accelerated ML+MD☆33Updated last year
- A Toolbox for Post-Processing Quantum Chemical Wavefunction Data☆99Updated 4 years ago
- Cassandra is a Monte Carlo package to conduct atomistic simulations.☆50Updated 2 months ago
- A fast solid-state NMR spectrum simulation and analysis library.☆45Updated last month
- This is a simple script to plot energy profile diagrams using Python and matplotlib.☆179Updated 6 months ago
- LOOS: a lightweight object-oriented structure analysis library☆127Updated 3 months ago
- IQmol is an open source molecular editor and visualization package☆108Updated 3 years ago
- Crystal structure container and parsers for structure formats.☆35Updated 2 months ago
- Main code repository for FATSLiM☆23Updated 3 years ago
- SpectroChemPy is a framework for processing, analyzing and modeling spectroscopic data for chemistry with Python☆154Updated this week
- A hierarchical, component based molecule builder☆206Updated this week
- A set of Python utilities for reading JCAMP-DX files.☆59Updated 4 months ago
- Python based GUI-Program for integration and exploration of 2D x-ray diffraction images.☆64Updated 3 weeks ago
- Reads crystallographic cif files and simulates diffraction☆73Updated 4 months ago
- Installable VMD as a python module☆148Updated 7 months ago
- Python Library for Automating Molecular Simulations☆88Updated last week
- Free Objects for Crystallography : Fox / ObjCryst++☆25Updated 6 months ago
- Sample molecular simulation workflows using a MoSDeF and community tools☆16Updated 3 years ago
- WESTPA: The Weighted Ensemble Simulation Toolkit with Parallelization and Analysis☆209Updated this week
- Tinker: Software Tools for Molecular Design☆160Updated this week
- Larch: Applications and Python Library for Data Analysis of X-ray Absorption Spectroscopy (XAS, XANES, XAFS, EXAFS), X-ray Fluorescence (…☆166Updated last week
- A tiny package to compute the dynamics of stochastic and molecular simulations☆31Updated 2 years ago