On Mon, Dec 16, 2024, Angelo Gallo via AMBER wrote:
>
>I tried to parametrize a Glycopeptide using Gaussian for the charges
>calculations and the prepin generation instructions.
>I have got this warning:
>
>Leap added 1 missing atom according to residues templates:
>1 unknown element
This means that the atom names in your prepin file don't match those in your
input file (probably a pdb-format file). You will need to fix one or the
other.
>
>The unperturbed charge of the unit (-1.000000) is not zero.
>What should I check?
What is the correct overall charge?
...dac
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Received on Thu Dec 19 2024 - 08:30:02 PST
