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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Received on Wed Jun 04 2014 - 08:30:03 PDT
