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PTools Library: Comprehensive Tools For Automatic Derivative Calculation And Force Field Analysis In C++ And Python.pdf

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Preview of PTools Library: Comprehensive Tools for Automatic Derivative Calculation and Force Field Analysis in C++ and Python
🔗 Source: static-content.springer.com
📊 Size: 102 KB
📄 Pages: 1 page
⬇️ Downloads: 281

Summary

The PTools library is designed for automatic derivative calculation and superposition of functions. It includes various force fields like AttractForceField, which can be user-defined, alongside transformation matrices and atom selection capabilities. The library supports both atomic and coarse-grain models through classes in C++ core and Python scripts/modules.

Key components include:
- Transformation matrices
- AtomSelection for selecting atoms
- Rigidbody support for atomic and coarse grain models

The library offers analysis tools such as I-RMSD and fnat, with functionalities to extract PDB files from Attract output. It also provides clusterization through new C++ programs and Python scripts.

User-level applications are supported via Python bindings, facilitating the use of Python programs for various tasks within the library. Additionally, there is a script named `reduce.py` for coarse-grain/atomic transformation using ATTRACT.

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Description

The PTools library facilitates automatic derivative calculation and superposition functions, supporting both atomic and coarse-grain models. It includes classes for force fields like AttractForceField, transformation matrices, atom selection, and rigid bodies, with C++ core and Python bindings. The library offers analysis tools such as I-RMSD and fnat, scripts for coarse-graining, and user-level applications.

Technical Information

  • File Format: PDF
  • File Size: 102 KB
  • Pages: 1
  • Language: EN
  • Total Downloads: 281
  • Last Updated: 2 weeks ago

Document Overview

This PDF document about PTools Library: Comprehensive Tools for Automatic Derivative Calculation and Force Field Analysis in C++ and Python provides comprehensive information and guidance. Whether you're a beginner or advanced user, this resource offers valuable insights into PTools Library: Comprehensive Tools for Automatic Derivative Calculation and Force Field Analysis in C++ and Python.

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If you're interested in PTools Library: Comprehensive Tools for Automatic Derivative Calculation and Force Field Analysis in C++ and Python, you might also want to explore:

PTools guidePTools tutorialLibrary: guideLibrary: tutorialComprehensive guideComprehensive tutorialTools guideTools tutorialAutomatic guideAutomatic tutorialDerivative guideDerivative tutorialCalculation guideCalculation tutorialForce guideForce tutorialField guideField tutorialAnalysis guideAnalysis tutorialPython guidePython tutorial

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