Try using parmed and printdetails
On Tue, Aug 23, 2022, 9:23 PM 王怡文 via AMBER <amber.ambermd.org> wrote:
> Dear all,
> I have a very strange problem with tleap to produce a correct tip3p
> parameters in amber22.
> In my prmtop file, they are OW Hw Hw for water molecule. But in the
> section of %FLAG ATOM_TYPE_INDEX part, they are
> 22 8 8 22 8 8 22 8 8 22
> 8 8 22 8 8 22 8 8 22 8
> 8 22 8 8 22 8 8 22 8 8
>
>
> 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
>
> Is it a bug? and how to fix this problem.
>
> Thanks.
> Best,
> Yiwen
>
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Received on Tue Aug 23 2022 - 20:00:06 PDT
