On Mon, Feb 05, 2024, Juraj Dobias via AMBER wrote:
>Thank you for your answer. Masses for those oxygens are correct. I
>attach tleap script by which prmtop was prepared.
This is not enough information to really find the problem. Usually, what
you saw (incorrect atomic numbers) is because of a missing addAtomTypes
command. Look at any of the standard leaprc files to see examples of these.
You will need to find the names of the atoms that have bad entries
(presumably in the ATP.prep file), and add the corresponding addAtomTypes
command.
...good luck...dac
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Received on Mon Feb 05 2024 - 09:00:02 PST
