Hi,
On Wed, Sep 18, 2013 at 3:50 AM, Sumra Wajid Abbasi 30-FBAS/MSBI/F09
<sumra.msbi30.iiu.edu.pk> wrote:
> acceptor mask :196.H :374.N1
> acceptor mask :210.HH12 :374.O1
> acceptor mask :210.HH11 :374.O2
> acceptor mask :98.H :374.O4
The 'acceptor mask' expects the heavy atom first, so you should have:
acceptor mask :374.N1 :196.H
etc. The ordering will affect how the angle is calculated.
> PTRAJ: donor mask :LEU198.O
> Mask [:LEU198.O] represents 0 atoms !!!NO ATOMS DETECTED!!!
> WARNING in ptraj, donor: No atoms selected (:LEU198.O), ignoring...
This is not a valid mask. You probably just want ':198.O'.
Hope this helps,
-Dan
--
-------------------------
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) 585-9119 (Fax)
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Received on Wed Sep 18 2013 - 08:30:03 PDT
