this leap.log file has many leap sessions in it, it looks like you ran leap
multiple times in the same directory so it's very hard to see what went
wrong for a particular one. I suggest doing a clean leap test, either
deleting the leap.log first or running in a new directory. then when you
have only 1 session you can more easily see the issues.
also I notice you are using ff12SB, is there a reason for that? It was an
intermediate model that was replaced by ff14SB, and I strongly recommend
that you use ff14SB instead.
On Sun, Apr 11, 2021 at 8:17 PM 马芳芳 <mafangfang0411.mail.dlut.edu.cn> wrote:
> Dear Dr. Simmerling,
>
> Attached file (leap.log) is the output from tleap. We can find the
> following error message:
>
> > saveamberparm total total-tleap-3.prmtop total-tleap-3.inpcrd
> Checking Unit.
> Building topology.
> Building atom parameters.
> For atom: .R<Na+ 3>.A<Na+ 1> Could not find type: Na+
> For atom: .R<Na+ 4>.A<Na+ 1> Could not find type: Na+
> Parameter file was not saved.
> > quit
> Quit
>
>
> Would you please so kind to give me some suggestions? I am looking forward
> to your reply.
>
> Best wishes and stay safe.
>
> Fangfang_______________________________________________
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Received on Mon Apr 12 2021 - 06:00:08 PDT
