A tool for arranging and precisely positioning molecules in supermolecular systems to perform electronic structure calculations.
Copyright 2014 - 2020 Jan von Cosel & Sebastian Lenz
molconv is free software: you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation, either version 3 of the License, or (at your option) any later version.
molconv is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details.
The need for a tool like molconv came up when we tried to precisely arrange two molecular structures for an electronic structure calculation in order to study their interaction. None of the common tools was able to do the job properly so we resorted to meticulous manual hacking of the xyz files.
We started the development of molconv to fill this gap and it also served as a nice exercise since programming was fairly new to us.
Molconv would not have been possible without chemkit, a lightweight library for molecular modeling and visualization, developed by Kyle Lutz, which we found on github by accident (https://github.com/kylelutz/chemkit). This framework has been invaluable for us, thank you very much Kyle!
To compile the chemkit library and molconv, you need to install the following packages:
g++ cmake make libboost-system-dev libboost-filesystem-dev libboost-iostreams-dev libboost-program-options-dev libboost-thread-dev libboost-chrono-dev libeigen3-dev qtbase5-dev qttools5-dev
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