Hi,
Are you sure residues 2-229 do not span two molecules in your
topology? What is the output of 'molinfo !:WAT'?
-Dan
On Wed, Jun 4, 2014 at 9:11 AM, mish <smncbr.gmail.com> wrote:
> I have a question related to autoimage task in cpptraj. I would like to
> center complex (a ligand followed by a diamer protein in top file) during
> imaging but assigning anchor to protein seems not work.
> input file:
> parm solvated.parm7
> trajin traj1.dcd
> autoimage anchor :2-229
> trajout traj-imaged.nc netcdf
>
> .....................................................
> ACTION SETUP FOR PARM 'solvated.parm7' (1 actions):
> 0: [autoimage anchor :2-229]
> Mask [:2-229] corresponds to 2 molecules
> Error: Anchor mask [:2-229] corresponds to 2 mols, should only be 1.
> ------------------------------------------------------------
>
> I think its taking both monomers as a molecules and generating error. I am
> sure there will be some way to do it, but would I like to know if it can be
> done using autoimage.
>
> Thanks
> Mish
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--
-------------------------
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 Wed Jun 04 2014 - 08:30:05 PDT
