Packing Optimization for Molecular Dynamics Simulations

Packmol (version of november 2016) is used to generate MD starting geometries. No changes have been made to the source code, and the version of the source code that we have used is included in $ADFHOME/Install/packmol-16.281.tar.gz (november 2016).

Packmol is executed as an (external) stand-alone command via the GUI.


Packmol is free software. You can redistribute it and/or modify it under the terms of the MIT License.

Following is the AUTHORS file as included with Packmol:

L. Martinez, R. Andrade, E. G. Birgin, J. M. Martinez,
*Packmol: A package for building initial configurations for molecular dynamics
 `Journal of Computational Chemistry, 30 (13): 2157-2164 (2009)

J. M. Martinez and L. Martinez,
*Packing optimization for automated
generation of complex system's initial configurations for molecular
dynamics and docking*.
 `Journal of Computational Chemistry, 24 (7): 819-825 (2003)

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