Hi
We develop a method for fast molecular crystal structure verification based on GAFF2 force field usage ...
The isdue is detection of anions an kations ...
>From my understanding antechamber must have -nc 1 for kation an - nc -1 for anion.
But is there any way how to detect the charge of the fragments from its 3D coordinates or formula sum automaticaly ?
I can not find any simple method ....
Michal Husak
UCT Prague ...
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Received on Sun Nov 10 2024 - 10:00:02 PST
