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Re^2: Is the problem with internal coordinates specified by IZMAT(1)=I,... ,where I>3, fixed in FF8.2.0?


Dear Alex,

Thanks for your response. So, if I want to use/freeze a coordinate of type 6,
then I cannot use DLCs and should switch to some other internal coordinates.
Is that right?

Best regards,

On Wed Oct 26 '16 9:31pm, Alex Granovsky wrote

>there were no any problems with these types of coordinates in any
>Firefly version I'm aware of. There are some restrictions on which
>coordinate types can be used with DLCs but these restrictions
>are by code design.

>Presently, coordinates types 1, 2, 3, and 4 are automatically
>generated by Firefly's DLC code. The same types of coordinates
>can be used for geometry constraints for DLC code.

>Kind regards,
>Alex Granovsky
>On Wed Oct 26 '16 3:52pm, GrEv wrote

>>I wonder if internal coordinates specified by IZMAT(1)=I,... (manual p. 252), where I>3, can be used in FF8.2.0? In particular I am interested in  IZMAT(1)=6, .... (dihedral angle between two planes, which is set up by four numbers). I am asking because there was some problem with those coordinates in the previous version(s).

>>Best regards,

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