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Re^3: 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


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
>---------------------------------------------
>>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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