On Wed, Aug 24, 2022, 王怡文 via AMBER wrote:
>22 for oxygen atom of OW, 8 for the hydrogen atom of HW. As we know that HW
>is a new atomtype in my prmtop, it should be the number of 23. Thus, this
>prmtop for water parameters is not correct with the number 8.
>
>This is the prmtop generated by ambertool20 and it is correct.
>22 23 23 22 23 23 22 23 23
>22 23 23 22 23 23 22 23 23
Do you know this is a problem? Do you get different energies if you use the
prmtop from AmberTools22 vs that from AmberTools20?
HW has zero Lennard-Jones parameters, and that may match some other hydrogen
bonded to O that also has zeroes there.
....dac
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Received on Thu Aug 25 2022 - 06:01:08 PDT
