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Is your feature request related to a problem? Please describe.
When one might want to convert the coarse-grain simulation to atomistic simulation, one will usually align the crystallographic protein to the coarse-grain protein.
Describe the solution you'd like
Ideally, this should be done using
from MDAnalysis.analysis.align import alignto
alignto(AT.atoms, CG.atoms, select=('name CA', 'name BB'))
However, since the mass of the CG backbone bead has a different mass from the CA atoms, the error MDAnalysis.exceptions.SelectionError: Inconsistent selections, masses differ by more than 0.1; mis-matching atoms are shown above.
is raised and there isn't a way of turning this off.
The text was updated successfully, but these errors were encountered:
@orbeckst Thank you for the information. I kind of just did my own fork and move the raise exception part to the actions under strict keyword, so if strict=False then the exception won't get raised. However, I do notice that strict=False is set to False by Default so my method of disabling the mass checking when strict=False might not be good for naive users. Thus, I raise an issue and hope to see what are people's opinion on this.
orbeckst
changed the title
Is it possible to turn off the mass match in alignto()?
option to turn off the mass match in alignto()
Jul 18, 2019
Is your feature request related to a problem? Please describe.
When one might want to convert the coarse-grain simulation to atomistic simulation, one will usually align the crystallographic protein to the coarse-grain protein.
Describe the solution you'd like
Ideally, this should be done using
However, since the mass of the CG backbone bead has a different mass from the CA atoms, the error
MDAnalysis.exceptions.SelectionError: Inconsistent selections, masses differ by more than 0.1; mis-matching atoms are shown above.
is raised and there isn't a way of turning this off.
The text was updated successfully, but these errors were encountered: