Hello amber users,
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".
However if I use some other tool to get the list of impropers for my
system. It differs from what leap assigns ?
Can you please explain why is this since both use the same definition of
impropers. Is it because the tolerance set in estimating whether the three
atoms are on a plane ?
Thanks
Arun
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Received on Sat Oct 18 2014 - 15:00:03 PDT
