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Amber-MD / pytraj

Python interface of cpptraj
https://amber-md.github.io/pytraj
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RMSD_perres according to previous frame as ref #1499

Open dafwb opened 4 years ago

dafwb commented 4 years ago

Hi, I want to calculate the RMSD of one residue with previous frame as reference. My idea was to use the rmsd_perres() with ref='previous', but this doesn't work. Other option would to call the function via a for-loop, but i am wondering, if there is a more efficient option. best regards, Daniel

hainm commented 4 years ago

hi @dafwb, that feature is not supported (since there's no request for cpptraj previously I guess).

cc @drroe since it's more about cpptraj.

hainm commented 4 years ago

that feature is not supported (since there's no request for cpptraj previously I guess).

cpptraj already has it but pytraj does not support it yet.

drroe commented 4 years ago

Just to clarify, this can be done via cpptraj using the previous keyword for the rmsd command (in conjunction with the perres etc keywords).