Comments (3)
Making sure I understand, you would like to have two lists of molecules and compare each molecule in list N to each molecule in list M? If so, why not run RMSD in a bash script using for loops?
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Mostly for speed if M and N is large.
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@larsbratholm Assuming you were interested in the comparison of multiple cluster
data per run, I wrote a moderator script distributing the workload on multiple CPU.
At present, aiming to harvest the RMSD as distribution rather than attributed to
a specific test of modelA to modelB, it seems to be good enough (deposit.)
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Related Issues (20)
- RMSD result using --reorder much higher than expected HOT 5
- How to use it HOT 2
- errors,Structures not same size HOT 2
- Strange RMSD values HOT 5
- RMSD 95 Implementation HOT 1
- msg = f"error: Parsing atomtype for the following line:" f" \n{line}" HOT 10
- Pre-specify residuals? HOT 4
- be aware of reflection operation HOT 3
- Output rotation matrix HOT 3
- printed structure does not obey --use-reflections HOT 3
- saving rotated coordinate? HOT 2
- --reorder-method qml --reorder-method none currently not available HOT 4
- error: Structures not same size HOT 3
- Incorrect values for proteins HOT 5
- error: Structures not same size HOT 4
- reordering while preparing for output HOT 4
- rmsd package requires typing_extensions but missing from setup.py HOT 1
- Willing to add the rmsd value to title line?
- Why these two pdbs can not calculate RMSD? HOT 4
- How to get full transformation in a script? HOT 1
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