|From:||Jacob Gissinger <Jacob.Gissinger@...780...>|
|Date:||Thu, 19 Apr 2018 10:06:56 -0600|
Dear Jake,Thank you very much, the example files now run. From the examples it is fairly clear how to setup the molecule templates and the reaction map files, I only have a few questions to ask concerning setting up a new type of reaction. Is there maybe documentation explaining the work of these files?
In case not, let me just list the couple of questions I have:- What is the role of the equivalences section in the map file?
- In the data template, what is the purpose of the Coords section, and what configuration is expected to be given using the coordinate values?
- In case of reaction, is there a way to output or access the IDs of the atoms that have reacted?
Thank you in advance and regards, Mark.