Freexing single coordinate geometry optimization

Guest -
	8:50:27 AM PDT - Tue, Sep 27th 2011 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

Forum Regular	3:33:18 PM PDT - Tue, Sep 27th 2011 Hi, We cannot do this via Cartesians at the moment. However, it can be easily added. Best, -Niri

Guest -
	1:37:54 PM PDT - Wed, Sep 28th 2011 Do you mean that I can add this functionality myself? Thanks, Chloé

Forum Regular	3:33:13 PM PDT - Wed, Sep 28th 2011 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

Clicked A Few Times	6:26:38 AM PDT - Mon, May 21st 2012 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.

Forum >> NWChem's corner >> NWChem functionality