Hello there,
Is there a command to change the charge of a picked/selected atom? I want to
write a script that adds different protonation states to each molecule of a
(large) library, and the best method I know is changing the charge of a
picked atom, and then using h_fill to add the hydrogen atoms. But I don't
know the command to change the charge and now I'm stuck.
Please help
Thanks
Davide Cruz
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