On Thu, Apr 19, 2018, Christopher Warren wrote:
>
> parm A_solvated.prmtop
> trajin A_centered.mdcrd
> reference A.rst
> rms ToMember1 :5-85,118-204&!.H= reference out A_RMSDtoRef.out
>
> So I'm guessing the alignment procedure would look similar? Also my
> trajectory was written in 10ps steps, so I'd like to basically print every
> 100th step as a pdb file after alignment. Any advice would be helpful.
If you only want every 100th snapshot analyzed, change your trajin
command to this:
trajin A_centered.mdcrd 100 last 100
then the trajout command would look something like this:
trajout A.pdb pdb multi pdbv3 keepext
See the manual for the meanings of the various trajout options.
...good luck....dac
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Received on Thu Apr 19 2018 - 11:00:02 PDT
