Hi,
On Wed, Jun 24, 2015 at 7:52 AM, DEBOSTUTI GHOSHDASTIDAR <
debostutighosh.gmail.com> wrote:
>
> hbond A_W solventdonor :WAT solventacceptor :WAT :A angle 135.0 dist 3.5
> nointramol bridgeout watbridge.dat
>
Note that you've got your ions and water in two separate masks - seems like
you want something like ':WAT,A'. Maybe this is the source of your error?
-Dan
> hbond A_W1 solventdonor :WAT solventacceptor :WAT acceptormask :A,:WAT
> donormask :WAT angle 135.0 dist 3.5 nointramol bridgeout watbridge1.dat
>
> hbond W_W solventdonor :WAT solventacceptor :WAT acceptormask :WAT
> donormask :WAT angle 135.0 dist 3.5 nointramol bridgeout watbridge2.dat
>
> run
>
> writedata A_W_bridge.dat A_W[Bridge]
> writedata A_W_bridge1.dat A_W1[Bridge]
> writedata W_W_bridge.dat W_W[Bridge]
>
>
> I presumed that A_W_bridge1.dat will have information about A-W-W as well
> as A-W-A (since both A and WAT are mentioned in the solute mask) and will
> actually be a sum of the information in A_W_bridge.dat (has only A in the
> solute mask) and W_W_bridge.dat (has only WAT in the solute mask.
>
> However, this doesn't seem to be the case. The W_W_bridge.dat has far more
> number of W-W-W bridges recorded than A_W_bridge1.dat.
>
> Where am I going wrong?
>
> Thanks in advance for any suggestions
>
> --
> Debostuti
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>
--
-------------------------
Daniel R. Roe, PhD
Department of Medicinal Chemistry
University of Utah
30 South 2000 East, Room 307
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 Wed Jun 24 2015 - 13:00:03 PDT
