Standard orientation of coordinates

More
11 months 2 weeks ago #1343 by nuno
Hello,

It seems that even for single points and with symm=off the program re-orients the cartesian coordinates to its chosen axis frame labelling it 'Cartesian coordinates in standard orientation'. 

Is there a way to circumvent this ? I need the same exact xyz coordinates as I specify in the input to perform a charge decomposition analysis. 
 

Please Log in or Create an account to join the conversation.

  • kallay
  • Offline
  • Administrator
  • Administrator
  • Mihaly Kallay
More
11 months 2 weeks ago #1344 by kallay
Replied by kallay on topic Standard orientation of coordinates
In the case of QM/MM calculations, the molecule is not reoriented. So try the following hack:
qmmm=Amber
pointcharges
0

Best regards,
Mihaly Kallay

Please Log in or Create an account to join the conversation.

More
11 months 2 weeks ago #1345 by nuno
Replied by nuno on topic Standard orientation of coordinates
Runs like a charm! Thank you.

Please Log in or Create an account to join the conversation.

Time to create page: 0.039 seconds
Powered by Kunena Forum