emleddin / pdbxyz-xyzpdbLinks
Scripts to convert between PDB to Tinker XYZ files, without using the existing TINKER programs for conversion.
☆14Updated 3 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…☆74Updated this week
- OpenMM plugin to interface with PLUMED☆67Updated 4 months ago
- Quick Reaction Coordinate using Python☆39Updated last year
- Program for revealing non-covalent interactions☆34Updated 2 years ago
- Poltype 2: Automated Parameterization for AMOEBA☆45Updated last week
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆70Updated this week
- Quantum Mechanical Bespoke Force Field Derivation Toolkit☆99Updated last year
- AutoTST: A framework to perform automated transition state theory calculations☆40Updated 11 months ago
- Enable cheminformatics and quantum chemistry☆75Updated last year
- MDAnalysis wrapper around Packmol☆33Updated 2 years ago
- DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure …☆55Updated 8 months ago
- Automatic MARTINI parametrization of small organic molecules☆66Updated last month
- Physical validation of molecular simulations☆56Updated last week
- ☆60Updated last week
- ☆71Updated 6 months ago
- High level API for using machine learning models in OpenMM simulations☆114Updated last week
- ☆10Updated 5 years ago
- code for single-ended and double-ended molecular GSM☆59Updated 2 months ago
- Automated Quantum Mechanical Environments (AQME) offers transparent and reproducible workflows available for Jupyter Notebooks and comman…☆111Updated 3 weeks ago
- Plug-in for ChimeraX providing features for building and manipulating organic and organometallic molecules as well as displaying output f…☆28Updated last month
- A Package for Parametrization of Molecular Mechanics Force Fields☆32Updated 2 years ago
- ☆33Updated 3 weeks ago
- ☆65Updated last year
- Enhanced sampling methods for molecular dynamics simulations☆37Updated 2 years ago
- Thermal and photochemical reaction path optimization and discovery☆65Updated last year
- Yasara plugins for Gromacs users☆29Updated last year
- A package for all physics based/related models☆52Updated 10 months ago
- A project (and object) for storing, manipulating, and converting molecular mechanics data.☆77Updated this week
- ☆73Updated last month
- Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package☆36Updated 3 weeks ago