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.
Click hereto read the COPYING file as included with Packmol (the GPL3 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 simulations*. `Journal of Computational Chemistry, 30 (13): 2157-2164 (2009) <http://dx.doi.org/10.1002/jcc.21224>`__. 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) <http://dx.doi.org/10.1002/jcc.10216>`__. Home-Page: `http://www.ime.unicamp.br/~martinez/packmol <http://www.ime.unicamp.br/~martinez/packmol>`__