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10 votes
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How to swap orbitals in ORCA?

I figured out the correct formatting. The section defining the QM needs to have the MORead option, the %moinp section, and the <...
kskinnerx16's user avatar
  • 1,546
7 votes

Constraining a set of atoms in the MM region using pDynamo (CHARMM/ORCA interface)

To tether a set of atoms (index or fragment) in pDynamo, the below lines are needed (energy model can vary): ...
kskinnerx16's user avatar
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5 votes
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Defining coordinates using Vector3

In pdynamo 3.0.9 A vector3 can be defined by importing from Geometry module. For example, ...
Cody Aldaz's user avatar
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3 votes
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How to localize orbitals in pDynamo (CHARMM/ORCA interface)?

I found the most consistent way to localize orbitals. Use the orca_loc extension. You must create and input file where define the localization method (PM, Boys, ...), and the orbitals you want to ...
kskinnerx16's user avatar
  • 1,546

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