Input File ONIOM/QMMM
Just Got Here
10:59:38 AM PDT - Thu, Aug 15th 2013
Hi everyone,


Is there any software to generate an input file for an enzyme to calculations of ONIOM or QM/MM on NWCHEM?


Thanks in advance.

Clicked A Few Times
4:02:14 PM PDT - Thu, Aug 15th 2013
I am not aware of any

Just Got Here
6:33:02 PM PST - Sat, Mar 1st 2014
oniom giving charge and multiplicity of real and model
I am trying to run oniom job. I need to give different total charge for full/real system and for model system and I need to give the multiplicity for both of them. My job is running "perfectly" without giving
the total charges and multiplicities. But, when I am trying to introduce charges and multiplicities my job is not running. My question: could you give me the correct keywords of charges and multiplicities and their place. when I put keywords "charge 0" and "mult 2" into model line doesn't work.

Just Got Here
6:33:52 PM PST - Sat, Mar 1st 2014
oniom giving charge and multiplicity of real and model
I am trying to run oniom job. I need to give different total charge for full/real system and for model system and I need to give the multiplicity for both of them. My job is running "perfectly" without giving
the total charges and multiplicities. But, when I am trying to introduce charges and multiplicities my job is not running. My question: could you give me the correct keywords of charges and multiplicities and their place. when I put keywords "charge 0" and "mult 2" into model line doesn't work.

Just Got Here
6:34:11 PM PST - Sat, Mar 1st 2014
oniom giving charge and multiplicity of real and model
I am trying to run oniom job. I need to give different total charge for full/real system and for model system and I need to give the multiplicity for both of them. My job is running "perfectly" without giving
the total charges and multiplicities. But, when I am trying to introduce charges and multiplicities my job is not running. My question: could you give me the correct keywords of charges and multiplicities and their place. when I put keywords "charge 0" and "mult 2" into model line doesn't work.


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