On Sat, Oct 18, 2014, Arun Srikanth wrote:
>
> I used parmed.py to get the impropers for my system. From the discussions
> earlier I understood that the impropers are estimated from bond topology in
> leap based on the definition
>
> " an atom shared by three atoms and all three atoms lie on a plane".
I'm lost here: where did this understanding come from? I'd have to
double-check, but I don't think the part about all three atoms lying in a
plane is part of the requirement.
>
> However if I use some other tool to get the list of impropers for my
> system. It differs from what leap assigns ?
Can you (re-)state what you mean by "some other tool"?
...thx...dac
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Received on Sat Oct 18 2014 - 18:30:02 PDT
