emleddin / pdbxyz-xyzpdbLinks
Scripts to convert between PDB to Tinker XYZ files, without using the existing TINKER programs for conversion.
☆15Updated 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…☆97Updated 2 weeks ago
- ☆78Updated last year
- Quantum Mechanical Bespoke Force Field Derivation Toolkit☆103Updated last year
- DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure …☆55Updated last year
- An open source Python framework for transition interface and path sampling calculations.☆116Updated 3 weeks ago
- Poltype 2: Automated Parameterization for AMOEBA☆51Updated last month
- Automated Quantum Mechanical Environments (AQME) offers transparent and reproducible workflows available for Jupyter Notebooks and comman…☆116Updated last month
- OpenMM plugin to interface with PLUMED☆73Updated last month
- Quick Reaction Coordinate using Python☆39Updated last year
- A comprehensive tool for analyzing liquid solvation structure.☆54Updated last month
- ☆61Updated 5 months ago
- Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package☆34Updated last month
- Physical validation of molecular simulations☆57Updated 2 months ago
- Martini 3 small molecule database☆68Updated 3 months ago
- A Package for Parametrization of Molecular Mechanics Force Fields☆32Updated 3 years ago
- High level API for using machine learning models in OpenMM simulations☆135Updated 2 weeks ago
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆71Updated last month
- PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.☆46Updated last year
- Sample inputs and tutorial for GROMACS-2022/CP2K QMMM interface☆41Updated 4 years ago
- ☆36Updated last month
- ☆92Updated 2 months ago
- a python package for the interfacial analysis of molecular simulations☆94Updated this week
- Collection of 'compound scripts' for use with the ORCA quantum chemistry software☆97Updated 2 months ago
- Enable cheminformatics and quantum chemistry☆77Updated last year
- A wrapper to run xtb inside Gaussian.☆24Updated 5 years ago
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆71Updated last week
- A project (and object) for storing, manipulating, and converting molecular mechanics data.☆85Updated this week
- QM-based enzyme model generation and validation.☆15Updated 3 weeks ago
- Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)☆72Updated last year
- Generate coarse-grained molecular dynamics models from atomistic trajectories.☆64Updated last month