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

Alex Granovsky


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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