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Re: fixing the position of atoms and partial hessian analysis

Alex Granovsky

Dear David,

See these two threads:

Hope this helps.

Alex Granovsky

On Mon Dec 20 '10 7:21pm, David G. wrote
>Dear Firefly Users

>How can we fix the position of some atoms (x,y, and z components) in the relaxation procedure? Especially, is it possible in the DLC mode when we use z-matrix? I think that "ifzmat" variable is good for fixing the bonds, angles, and dihedrals not the atoms. One may fix the bonds and angles by "ifzmat" to make the atoms fixed;  but when the number of the atoms increase, it becomes time-consuming. If the answer is "YES" , I should like to know that performing partial hessian analysis and finding the frequency of non-fixed atoms is available or not ?  Many Thanks  
>Sincerely Yours
>David G.

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