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Re: fixing the position of atoms and partial hessian analysis

Alex Granovsky
gran@classic.chem.msu.su


Dear David,

See these two threads:

http://classic.chem.msu.su/cgi-bin/ceilidh.exe/gran/gamess/forum/?C35e9ea936bHW-7533-868+00.htm

http://classic.chem.msu.su/cgi-bin/ceilidh.exe/gran/gamess/forum/?C34fd15e8d5iu-7243-1004-00.htm

Hope this helps.

Regards,
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.
>JCU
>  


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