Dear Amber users!
I wounder to ask whether it possible to remove periodicity and center the
protein within the box having only restart file (no trajectory) with the
lattest coordinates as the input
typically I do it using the following tleap script:
trajin md.nc 1 last 5
reference protein.inpcrd
center :1-289 mass origin
image origin center
rms reference :1-361.CA out rmsd.dat
trajout md_proc.nc netcdf nobox
is it possible to do the same task using only .inpcrd file as the input and
to obtain output as the pdb in any pptraj one-script method?
Thanks for help,
James
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Received on Wed Sep 24 2014 - 08:00:02 PDT
