On Sun, Mar 13, 2022, Nathan Black wrote:
>When checking the charges of each residue in LEaP, I find that:
>
> - UNA (Surfactant Tail, 0 Charge)
> - "Total unperturbed charge: 0.000002, Total perturbed charge:
> 0.000002"
> - ABC (Surfactant Head, -1 Charge)
> - "Total unperturbed charge: -0.999998, Total perturbed charge:
> -0.999998"
> - AA2 (Fully-Protonated Diamine Counterion, +2 Charge)
> - "Total unperturbed charge: 1.995998, Total perturbed
> charge: 1.995998"
> - AA1 (Partially-Protonated Diamine Counterion, +1 Charge)
> - "Total unperturbed charge: 0.997999, Total perturbed charge:
> 0.997999"
I think you need to edit the .off or .mol2 files, and slightly adjust the
charges so that they add up to exactly an integer.
....dac
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Received on Sun Mar 13 2022 - 13:30:03 PDT
