Re: [AMBER] Regarding impropers from and guessing from bond topology

From: David A Case <>
Date: Sat, 18 Oct 2014 21:13:59 -0400

On Sat, Oct 18, 2014, Arun Srikanth wrote:
> I used 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"?


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Received on Sat Oct 18 2014 - 18:30:02 PDT
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