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README.md

Swy

Download Apache License Build Status Coverage Status

A Hybrid Metaheuristic Approach for Non-Local Optimization of Molecular Systems

Thomas Dresselhaus, Jack Yang, Sadhana Kumbhar, Mark P. Waller J. Chem. Theory Comput., (2013) 9, 2137–2149.

DOI:10.1021/ct301079m

Quick Start

git clone https://github.com/wallerlab/swy.git

cd swy

./gradlew clean build

To execute:

Java –jar target/libs/swy-0.1.jar input.properties

Take an example input.properties file, e.g.: examples/inputfiles/aco_dihed_mop_trien.properties

The input.properties file contains the location of the molecular system, e.g:

example/molecularsystems/FormicAcidDimer.xml

Therefore, an actual job can be run:

java –jar swy-0.1.jar examples/aco_dihed_mop_trien.properties

The resulting structures can be easily viewed in VMD by loading the .xyz files:

analysis/structures/

The convergence behavior of metaheuristics can be followed in:

analysis/visualizable/

The documentation can be viewed in a browser by opening docs/index.html

Initially the environment variable must be set for external codes, e.g.:

export MOPAC_EXE=/opt/mopac/MOPAC2016.exe

Example:

DEMO

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