On Thu, Mar 16, 2017, 杨满意 wrote:
>
>
> The exact file of SeON1.mol2 is presented in attachment.
> You cen reproduce my problem with SeON1.mol2 by using parmchk and parmchk2.
>
> >> I mean that if I get a SeON.frcmod file with the note, “ATTN,
> >> need revision”, then I can munual change the "ATTN, need
> >> revision" items.
> >> I have tested, if use parmchk rather than parmchk2 to deal with the same
> >> mol2 file (SeON.frcmod) I can get the SeON.frcmod file with the note,
> >> “ATTN, need revision”
> >> Why an empty file for parmchk2
I cannot reproduce this problem: if I use your file with this input:
parmchk2 -i SeON1.mol2 -f mol2 -o SeON1.frcmod -a Y
I get the SeON1.frcmod file attached, not an "empty file"
It could be that the development version is working better than the released
version in this respect. Since parmchk is working for you, use that, and
re-check parmchk2 when AmberTools17 is released in a few weeks.
...regards...dac
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Received on Tue Mar 21 2017 - 07:30:02 PDT
