On Mon, Mar 07, 2011, Jio M wrote:
>
> I want to do some H-bond analysis using ptraj.
>
> say X-H....Y is to be analyzed then for ptraj I need to define
> donor being Y and acceptor as X H (please correct me if I am wrong)
>
> but in common text books or more authenticated reference X-H is
> Hydrogen bond donor and Y being acceptor
The nomenclature in ptraj is indeed "backwards", but has not been changed to
avoid problems with backwards compatibility. [Tom or Dan: can you add some
such verbiage to the manual?]
....dac
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Received on Mon Mar 07 2011 - 06:30:12 PST
