Conformer Fix File

User 2347372188

16-08-2013 17:48:00

Hello.  I was wondering if it was possible to specify a "fixfile" for conformation generation?  In other words, I was wondering if it was possible to fix a portion of the molecule while letting the rest of the molecule optimize.  I'm basically looking for functionality that would be similar to the fixfile parameter in omega2:


http://www.eyesopen.com/docs/omega/current/html/usage.html#optional-parameters


Thanks.


-&

ChemAxon 60613ab728

22-08-2013 06:51:30

Thank you for your forum post. This feature is not available in the conformation generation yet. 


Thank you,


Miklos