RMSD_perres according to previous frame as ref

Open dafwb opened this issue 6 years ago • 3 comments

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

Dec 04 '19 15:12 dafwb

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.

Dec 04 '19 15:12 hainm

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.

Sep 24 '20 14:09 hainm

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

Sep 24 '20 15:09 drroe