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Questions tagged [pdynamo]

Questions about pDynamo. pDynamo is the open source program library for the simulation of molecular systems using quantum chemical (QC), molecular mechanical (MM) and hybrid QC/MM potential energy functions.

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4 votes
1 answer
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Defining coordinates using Vector3

I am trying to implement a tether restraint in the MM region of my QM/MM calculation using pDynamo (CHARMM/ORCA interface). I need to define the origin as a Vector3. Does anyone know how to do this?
kskinnerx16's user avatar
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10 votes
1 answer
116 views

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

I am trying to perform a QM/MM optimization in which my substrate is in the MM region. However when this happens there are significant changes to the geometry (undesired). I want to avoid fixing all ...
kskinnerx16's user avatar
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7 votes
1 answer
122 views

How to localize orbitals in pDynamo (CHARMM/ORCA interface)?

Does anyone know how to localize orbitals in pDynamo (CHARMM/ORCA interface). I am trying to identify the correct orbitals to swap for my high-spin iron(IV) system.
kskinnerx16's user avatar
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10 votes
1 answer
210 views

How to swap orbitals in ORCA?

I am trying to swap orbitals for a high-spin iron(IV) complex. The orbitals that correspond to the iron are not in any of the SOMOs. I am using the pDynamo QM/MM program, which is an interface for ...
kskinnerx16's user avatar
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