https://github.com/bhazel/encounter

[LEGACY] Calculates the interaction energy between two molecules using the output from a Gaussian two-component counterpoise correction calculation.
https://github.com/bhazel/encounter

Last synced: about 1 year ago
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[LEGACY] Calculates the interaction energy between two molecules using the output from a Gaussian two-component counterpoise correction calculation.

• Host: GitHub
• URL: https://github.com/bhazel/encounter
• Owner: BHazel
• License: mit
• Created: 2015-02-14T17:26:17.000Z (over 11 years ago)
• Default Branch: master
• Last Pushed: 2020-04-25T13:58:52.000Z (about 6 years ago)
• Last Synced: 2024-12-06T21:17:00.314Z (over 1 year ago)
• Language: Java
• Homepage:
• Size: 938 KB
• Stars: 0
• Watchers: 1
• Forks: 0
• Open Issues: 0
• Metadata Files:
  • Readme: README.md
  • Changelog: changelog.txt

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README

          
Encounter

=========

**A new version of Encounter is under development based on Node.js and Electron.  The repository can be found [here](https://github.com/BHazel/Encounter).**

![Encounter](wiki/encounter.png)

Encounter is a simple program for calculating the interaction energy between two molecules using the output from a GAUSSIAN two-component counterpoise correction calculation.

The Counterpoise Correction arises due to the Basis Set Superposition Error in quantum modeling.

CI Status

---------

[![Build Status](https://travis-ci.org/BHazel/Encounter.svg?branch=master)](https://travis-ci.org/BHazel/Encounter) C++/Qt

**No CI** Java

[![Build status](https://ci.appveyor.com/api/projects/status/66sepbt149a3ttkn?svg=true)](https://ci.appveyor.com/project/BHazel/encounter) .NET/C#

**No CI** Objective-C/Cocoa

Build & Usage

-------------

Encounter comes in 4 different languages:

* C++/Qt (Encounter)

* Java (JCounterpoise)

* .NET/C# (Sharpen)

* Objective-C/Cocoa (Xen)

All source code can be found in the _1.0-northcote_ directory.

Please see the [wiki](https://github.com/BHazel/Encounter/wiki) for detailed build and usage instructions.

A sample GAUSSIAN counterpoise correction calculation is included in the _samples_ directory.