- Posts: 12
- Thank you received: 0
Standard orientation of coordinates
- nuno
- Topic Author
- Offline
- New Member
Less
More
1 year 6 months ago #1343
by nuno
Standard orientation of coordinates was created 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.
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
- Mihaly Kallay
1 year 6 months ago #1344
by kallay
Best regards,
Mihaly 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
qmmm=Amber
pointcharges
0
Best regards,
Mihaly Kallay
Please Log in or Create an account to join the conversation.
- nuno
- Topic Author
- Offline
- New Member
Less
More
- Posts: 12
- Thank you received: 0
1 year 6 months 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