emleddin / pdbxyz-xyzpdbLinks
Scripts to convert between PDB to Tinker XYZ files, without using the existing TINKER programs for conversion.
☆14Updated 4 years ago
Alternatives and similar repositories for pdbxyz-xyzpdb
Users that are interested in pdbxyz-xyzpdb are comparing it to the libraries listed below
Sorting:
- ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…☆94Updated last week
- ☆76Updated 11 months ago
- Quantum Mechanical Bespoke Force Field Derivation Toolkit☆103Updated last year
- Poltype 2: Automated Parameterization for AMOEBA☆51Updated last week
- OpenMM plugin to interface with PLUMED☆70Updated 2 weeks ago
- Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package☆34Updated 3 months ago
- Martini 3 small molecule database☆68Updated last month
- Sample inputs and tutorial for GROMACS-2022/CP2K QMMM interface☆39Updated 4 years ago
- ☆61Updated 4 months ago
- Automated Quantum Mechanical Environments (AQME) offers transparent and reproducible workflows available for Jupyter Notebooks and comman…☆114Updated last week
- Enable cheminformatics and quantum chemistry☆77Updated last year
- Physical validation of molecular simulations☆57Updated last month
- Enhanced sampling methods for molecular dynamics simulations☆41Updated 2 years ago
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆68Updated last week
- ☆65Updated 3 months ago
- tmQM dataset files☆57Updated 8 months ago
- ☆43Updated last month
- High level API for using machine learning models in OpenMM simulations☆132Updated this week
- Supporting material for the paper "Data driven collective variables for enhanced sampling"☆20Updated last year
- A Package for Parametrization of Molecular Mechanics Force Fields☆32Updated 3 years ago
- Quick Reaction Coordinate using Python☆39Updated last year
- MLP training for molecular systems☆54Updated 2 weeks ago
- A comprehensive tool for analyzing liquid solvation structure.☆54Updated 3 months ago
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆70Updated 2 weeks ago
- Plug-in for ChimeraX providing features for building and manipulating organic and organometallic molecules as well as displaying output f…☆29Updated last month
- PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.☆45Updated last year
- Automatic MARTINI parametrization of small organic molecules☆70Updated 5 months ago
- A project (and object) for storing, manipulating, and converting molecular mechanics data.☆80Updated last week
- Efficient And Fully Differentiable Extended Tight-Binding☆105Updated last week
- An open source Python framework for transition interface and path sampling calculations.☆114Updated 5 months ago