simongravelle / nmrformdLinks
NMRforMD is a python script for the calculation of NMR relaxation time T1 and T2 from molecular dynamics trajectory file.
☆25Updated 7 months ago
Alternatives and similar repositories for nmrformd
Users that are interested in nmrformd are comparing it to the libraries listed below
Sorting:
- Python code for learning Molecular Dynamics simulations☆53Updated 5 years ago
- eChem: Jupyter book on theoretical chemistry☆110Updated 2 months ago
- A project (and object) for storing, manipulating, and converting molecular mechanics data.☆83Updated last week
- ☆61Updated 5 months ago
- Physical validation of molecular simulations☆57Updated 2 months ago
- ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…☆95Updated last week
- Quantum Mechanical Bespoke Force Field Derivation Toolkit☆103Updated last year
- AutoTST: A framework to perform automated transition state theory calculations☆44Updated last year
- A comprehensive tool for analyzing liquid solvation structure.☆54Updated 2 weeks ago
- ☆28Updated 3 years ago
- Gromacs Topology Files for common Ionic Liquids☆22Updated last year
- Materials for the 2021 PRACE Workshop @ SurfSARA☆30Updated 4 years ago
- ☆78Updated 11 months ago
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆28Updated last year
- OpenMM plugin for simulating electrochemical systems☆21Updated last year
- Generate coarse-grained molecular dynamics models from atomistic trajectories.☆64Updated 2 weeks ago
- Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)☆78Updated last month
- Thermal and photochemical reaction path optimization and discovery☆71Updated last year
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆55Updated 3 months ago
- MDAnalysis wrapper around Packmol☆35Updated 2 years ago
- Tinker-HP: High-Performance Massively Parallel Evolution of Tinker on CPUs & GPUs☆100Updated 5 months ago
- A package of tools for automating the file preparation for the LAMMPS fix bond/react.☆22Updated 3 years ago
- ORCA Python Interface☆104Updated 2 weeks ago
- Flexible storage of chemical topology for molecular simulation☆67Updated this week
- Collection of 'compound scripts' for use with the ORCA quantum chemistry software☆95Updated last month
- An open source Python framework for transition interface and path sampling calculations.☆114Updated 6 months ago
- This python code creates hybrid MD/MC (NAMD/GOMC) simulations for the NVT, NPT, GCMC, and GEMC-NVT ensembles☆45Updated last week
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆76Updated last week
- Efficient And Fully Differentiable Extended Tight-Binding☆110Updated last week
- Repository to host supporting information and code samples for Accelerated DFT☆34Updated 7 months ago