On Thu, Dec 10, 2020, Sam Walsworth (Researcher) wrote:
>
>I am aware that you can use antechamber to parameterise charged molecules
>(using the -nc flag) but I was considering if this is a reliable/tested
>method? I'm currently going through tLEaP and received an error saying
>'The unperturbed charge of the unit (1.001001)
Antechamber can yield charges that don't exactly add up to 1 because of
rounding. You can subtract 0.001 from some atom in the molecule to get
an exact integer.
....dac
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Received on Thu Dec 10 2020 - 10:30:02 PST
