Firefly and PC GAMESS-related discussion club

Learn how to ask questions correctly  
We are NATO-free zone

Re^3: Setting up internal coordinate "dihedral angle between planes I-J-K and K-L-M ("ecoded coordinate type" 6)

Alex Granovsky

No, it is not supported in version 8.2.0.

On Sun Jan 22 '17 3:09am, olgerdovich wrote
>Is this option supported in 8.2.0 version?

>I've tried scan between two planes formed by atoms (i,j,k) and (k,l,m) triads via ifzmat(1)=6,i,j,k,l,m and failed.

>On Sun Mar 6 '16 8:33pm, Alex Granovsky wrote

>>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

>>>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:


>>>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,

[ Previous ] [ Next ] [ Index ]           Thu Jan 26 '17 5:06pm
[ Reply ] [ Edit ] [ Delete ]           This message read 388 times