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pycpet documentation

pycpet documentation

Contents:

Installation
Getting Started - Input Options File
Atom Specification
Computing Electric Fields, Electric Field Topologies, and Electrostatic Potentials
Visualization
Dynamics of 3-D E-Fields and Potentials
Special Scripts
Parallel Execution
Citing PyCPET & References
API Reference

Atom Specification¶

Atom Specification for Volume Orientation¶

TBD

Atom Specification for Filtering in Field/ESP Calculations¶

TBD

Computing Electric Fields, Electric Field Topologies, and Electrostatic Potentials

Getting Started - Input Options File

Copyright © 2025, Pujan Ajmera, Santiago Vargas, Matthew Hennefarth, Alexandrova Group

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Atom Specification
- Atom Specification for Volume Orientation
- Atom Specification for Filtering in Field/ESP Calculations