Hi,
I just realized that some documentation is missing for the 'pairwise'
command. To get individual atom energies and deltas you need to
specify 'eout <filename>'. Note this will only report deltas greater
than the cutoffs given by 'cuteelec' and 'cutevdw'.
Hope this helps,
-Dan
On Thu, May 15, 2014 at 11:25 AM, newamber list <newamberlist.gmail.com> wrote:
> Hi All
>
> I am using pairwise option as follows. It does not give me any different
> results if I use reference or not.
>
> trajin md.nc
> reference initial.inpcrd
> pairwise :1,154 out pairwise.out ref initial.inpcrd
>
>
> To check this I should get zero EELEC and EVDW (which should be delta) if
> calculated on initial structure itself but I dont get zero values
>
> trajin initial.inpcrd
> reference initial.inpcrd
> pairwise :1,154 out pairwise.out ref initial.inpcrd
>
>
> Am I doing it wrong way?
>
> Thanks for any suggestions
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> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
--
-------------------------
Daniel R. Roe, PhD
Department of Medicinal Chemistry
University of Utah
30 South 2000 East, Room 201
Salt Lake City, UT 84112-5820
http://home.chpc.utah.edu/~cheatham/
(801) 587-9652
(801) 585-6208 (Fax)
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Received on Thu May 15 2014 - 11:30:04 PDT
