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 - 19:30:05 PDT
