Freexing single coordinate geometry optimization

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Hi,

I was wondering if it is possible to freeze a single coordinate (let's say z) for a given atom instead of the whole atom during geometry optimization if the geometry was specified with cartesian coordinates. I know if is possible with z-matrices, but it would be much simpler for me to use cartesian coordinates.

Thanks in advance

  • Niri Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
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Hi,

We cannot do this via Cartesians at the moment. However, it can be easily added.

Best,
-Niri

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Do you mean that I can add this functionality myself?

Thanks,
Chloé

  • Niri Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
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Hi Chloe,

Sure. All you need to do is to extend the constraints input to include the specific coordinates (x,y,z or all). The gradients for the relevant coordinates have to be zeroed out inside the code. Let me know if you are interested in coding this up and I'll send you more details.

Best regards,
-Niri

Niri Govind, Ph.D
NWChem Development
PNNL

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Did anything every happen with this functionality? If the coding is fairly minor (seems like it might be) I may be interested in doing it since I need this capability. Let me know.


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