Firefly and PC GAMESS-related discussion club


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



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

Alex Granovsky
gran@classic.chem.msu.su


Dear Evgeniy,

Yes you are absolutely right.

As to DLCs, there indeed are long-standing plans to allow of any
type coordinates to be frozen yet still working with automatically
generated DLCs. Unfortunately this feature was not implemented so far.
Our "todo" list is currently about 215 kilobytes long so it is
difficult to predict when this feature could be implemented.

Best regards,
Alex




On Thu Oct 27 '16 5:11pm, GrEv wrote
------------------------------------
>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,
>Evgeniy

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

>>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
>>------------------------------------
>>>Hello,

>>>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,
>>>Evgeniy


[ Previous ] [ Next ] [ Index ]           Thu Oct 27 '16 6:37pm
[ Reply ] [ Edit ] [ Delete ]           This message read 202 times