dkoes / MD2NMR
NMR Chemical Shifts from Molecular Dynamics Simulation
☆12Updated 3 years ago
Alternatives and similar repositories for MD2NMR:
Users that are interested in MD2NMR are comparing it to the libraries listed below
- A simple yet versatile toolkit to setup quantum mechanical/molecular mechanical (QM/MM) calculations from molecular dynamics trajectories…☆29Updated last year
- Python library for optimizing molecular structures and determining chemical reaction pathways.☆17Updated 11 months ago
- GNN models and Datasets for Halogen BDEs☆8Updated last year
- Repository for Chemical Perception Sampling Tools☆20Updated 8 months ago
- Chemical Structure Handling for Pandas DataFrames☆33Updated 2 years ago
- QM/MM interfacing in Python☆10Updated 6 years ago
- AARON (An Automated Reaction Optimizer for New catalysts) automates DFT optimizations of TS structures for asymmetric catalytic reactions…☆16Updated 4 years ago
- Notebooks demonstrating how to do simple tasks related to free energy calculations.☆42Updated this week
- Fast Molecular Property Prediction with mordredcommunity☆23Updated last week
- A web based application predicts water solubility of any given chemical compound known or unknown☆11Updated 3 years ago
- Package for consistent reporting of relative free energy results☆39Updated 3 weeks ago
- fast functionalisation of molecules☆36Updated 3 years ago
- ☆11Updated last year
- Exploratory work on free energy calculations with GROMACS using "separated topologies" approach (Rocklin et al., 2013).☆24Updated 4 months ago
- Command line and webapp for retrosynthetic disconnections, molecular complexity and synthetic accessibility metrics☆14Updated 8 months ago
- Hückel model + JAX☆12Updated 2 years ago
- Quantum Mechanical Bespoke Force Field Derivation Toolkit☆12Updated 4 years ago
- Restraintmaker is a tool intended to build Position or Distance restraints for Molecular Dynamics simulations (or any other simulation te…☆18Updated 2 years ago
- A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4☆32Updated 5 years ago
- easyPARM is a computational tool developed to simplify the derivation of force field parameters for metal-containing molecular systems an…☆14Updated last week
- autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis☆16Updated 3 years ago
- Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package☆30Updated 2 weeks ago
- Repository for the SCS Spring School on Digital Chemistry☆20Updated last year
- Scripts and instructions for deploying ORCA quantum chemistry program on Linux.☆16Updated 7 months ago
- RESP with inter- and intra-molecular constraints in Psi4.☆31Updated last year
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 5 years ago
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆33Updated 2 years ago
- A command line application to launch molecular dynamics simulations with OpenMM☆40Updated 3 years ago
- ☆22Updated 6 months ago
- Python program for modelling and simulating polymers.☆34Updated 2 weeks ago