Scripts to convert between PDB to Tinker XYZ files, without using the existing TINKER programs for conversion.
☆15Jul 19, 2021Updated 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. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Poltype 2: Automated Parameterization for AMOEBA☆52May 21, 2026Updated last week
- OpenMM scripts for polarisable molecular dynamics with the AMOEBA force field☆30May 2, 2020Updated 6 years ago
- ☆18May 13, 2026Updated 2 weeks ago
- Tool to convert '.com' Gaussian files into files supported by 3D rendering programs, such as Blender, Maya, and others.☆15Apr 26, 2026Updated last month
- Different run and analysis scripts as described in the research guides.☆14Jul 5, 2022Updated 3 years ago
- GPU virtual machines on DigitalOcean Gradient AI • AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- An efficient, multithreaded weighted histogram analysis (WHAM) implementation for the post-processing of umbrella MD simulations.☆28Apr 1, 2024Updated 2 years ago
- Generate supporting information documents for your computational chemistry manuscripts - Documentation: https://esigen.readthedocs.io☆21Jan 23, 2019Updated 7 years ago
- QM/MM interfacing in Python☆10Feb 12, 2019Updated 7 years ago
- Python code for Hückel and Pariser-Parr-Pople molecular orbital theory☆15Aug 28, 2023Updated 2 years ago
- Pyssian is an object oriented library for parsing Gaussian logfiles and input files which aims to facilitate the everyday scripting of co…☆19Feb 10, 2026Updated 3 months ago
- Program to determine the symmetry point group of a molecule (doesn't work with cubic groups).☆14May 18, 2018Updated 8 years ago
- Python program for aggregation and reaction☆23Updated this week
- DFT-D3 interface☆12Apr 3, 2023Updated 3 years ago
- This repository gathers the NNAIMGUI code along with some instructions and readme files.☆11Mar 22, 2024Updated 2 years ago
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- ☆46Feb 17, 2026Updated 3 months ago
- Tools to calculate descriptors from molecular dynamics and it's application to predict drug resistance.☆15Feb 20, 2023Updated 3 years ago
- multi-logic proof generator☆11Apr 13, 2026Updated last month
- ☆12Updated this week
- Water Network-Augmented Two-State model for Protein−Ligand Binding Affinity Prediction☆12Jun 10, 2023Updated 2 years ago
- Molecular kaleidoscope☆15Apr 11, 2018Updated 8 years ago
- ☆16Nov 20, 2025Updated 6 months ago
- ☆50Sep 5, 2024Updated last year
- Synthesizable 3D Molecule Generation via Joint Reaction and Coordinate Modeling☆29Mar 3, 2026Updated 2 months ago
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- Orthogonal Multipole Magnetic Basis Vectors - Complete orthogonal vector basis with accurate field-line mapping of electric fields and io…☆12Apr 7, 2025Updated last year
- Simple Python script to accept cryptocurrencies payment for website owner☆12Oct 1, 2020Updated 5 years ago
- Estimate the self-diffusion coefficient of a trajectory with a Generalized Least Squares (GLS) optimization procedure.☆16Aug 12, 2022Updated 3 years ago
- Tinker: Software Tools for Molecular Design☆163Apr 20, 2026Updated last month
- Python library for scientific computing☆18Oct 30, 2019Updated 6 years ago
- Large Language Model--大模型学习笔记☆13Feb 11, 2026Updated 3 months ago
- A Python program that tries to prove a statement given a set of propositions in first order logic.☆10Jul 13, 2015Updated 10 years ago
- Python tools to handle CP2K output files☆50May 18, 2026Updated last week
- Simulation of static and dynamic deformation of Kirchhoff rods with the FEniCS platform.☆14Nov 15, 2020Updated 5 years ago
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- Wrapper script for preparing explicitly solvated systems for molecular dynamics simulations with Amber.☆17Feb 6, 2026Updated 3 months ago
- a library for massive analyses of internal voids in biomolecules and ligand transport through them☆10Updated this week
- ☆13Feb 18, 2025Updated last year
- For advanced physics-driven combined with neural network enhancement force field.☆18Mar 9, 2026Updated 2 months ago
- Tutorials of few enhanced sampling methods along with bash script to run the method in a single shot..☆48Feb 11, 2021Updated 5 years ago
- Set of scripts to automate the calculation of crystal lattice energies.☆14Oct 17, 2024Updated last year
- Graph-Based Force Fields Model to parameterize Force Fields by Graph Attention Networks☆10Apr 9, 2024Updated 2 years ago