On Thu, Jun 01, 2017, Nikolay N. Kuzmich wrote:
>
> Would like to ask you and other Amber users
> why xleap refused to create prmtop and inpcrd files for sustiva molecule
> (there is a screenshot from xleap window enclosed).
> It was not OK with the parameters in the tutorial example either,
> but in my case the discrepancies turned out to be more critical.
This is confusing. The screen shot clearly shows you have missing angle
parameters, like c1-c1-cx and c1-cx-hc. These are defined in the
"sustiva.frcmod" file generated in the tutorial. It sounds like you may
be using some different file(?). Check your frcmod file to see if the
missing angle parameters are defined there.
Without more details of what files you actually loaded, it's hard to be more
specific, but I hope this will get you started on the path to debugging
the problem.
....dac
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Received on Thu Jun 01 2017 - 12:30:03 PDT
