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Re: Setting up internal coordinate "dihedral angle between planes I-J-K and K-L-M ("ecoded coordinate type" 6)

Alex Granovsky
gran@classic.chem.msu.su


Hello,

Indeed, this is a limitation of current DLC-based code.
Presently it supports only coordinates types 1, 2, 3, and 4.
Other types of coordinates will be added soon.

Kind regards,
Alex Granovsky


On Fri Mar 4 '16 4:02pm, GrEv wrote
-----------------------------------
>Hello,

>I am interested in making a scan along an internal coordinates that is dihedral angle between planes I-J-K and K-L-M ("encoded coordinate type" 6 in FF manual, page 252). When I tried to make a scan along such a coordinate FF crashed without any specific error, just only this:

> ADDRESS 0x094199BA HAS INITIATED PROGRAM ABORT BECAUSE OF FATAL ERROR(S)

>The error for sure has to do with setting up that coordinate as when I replaced the coordinate by another one (a standard dihedral angle) I didn't get any error.
>I wonder if someone has ever successfully used/defined coord 6? Could the problem relate to the use of DLC coordinates (I have in my input options DLC=.T. and AUTO=.T.), I mean, if DLC is compatible with that internal coordinate?

>Best regards,
>Evgeniy


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