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eadp restraint wrongly converted from res on isotropic atom #6

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pascal22p opened this issue Oct 26, 2018 · 2 comments
Open

eadp restraint wrongly converted from res on isotropic atom #6

pascal22p opened this issue Oct 26, 2018 · 2 comments
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@pascal22p
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EADP on isotropic atom is converted to U(IJ) restraint which is not supported. Should be using VIBRATION instead
@pascal22p pascal22p added bug Something isn't working shelx2cry labels Oct 26, 2018
@pascal22p pascal22p self-assigned this Oct 26, 2018
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depends on #26

@ChemCryst ChemCryst deleted a comment from crystalsbuilder Jun 27, 2019
@richardicooper
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See #26. EADP should be a constraint, RIDE will work to constrain iso or aniso in a compact instruction.
If restraint is required we could use a general restraint:
restrain 0.0, 0.01 = C(27,U[iso]) - C(13,u[iso])
For >2 atoms this becomes complicated because we wish to restrain each to the average, so lots of restraints explicitly needed (they are implicit in a U(IJ) with >2 atoms).

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