pAPRika

latest

Getting Started

Overview
Installation
Workflow

Tutorials

01 - Implicit Solvent
02 - Explicit Solvent
03 - K-Cl dissociation
04 - OpenMM with XML
05 - AMBER with Plumed
06 - GROMACS Simulation
07 - NAMD Simulation

Developer Documentation

Compiling the Docs
API
Release History

pAPRika

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API »
Evaluator API
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Evaluator API¶

Analysis¶

Setup¶

GAFF¶

Utils¶

© Copyright 2021, Niel M. Henriksen, David R. Slochower, Simon Boothroyd, Jeffry Setiadi, Willa Wang and Matt Thompson. Project structure based on the Computational Molecular Science Python Cookiecutter version 1.0. Revision 86551085.

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