From NWChem
Viewed 2858 times, With a total of 4 Posts
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Just Got Here
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| 10:59:38 AM PDT - Thu, Aug 15th 2013 |
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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.
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Marat Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
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Clicked A Few Times
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Just Got Here
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| 6:33:02 PM PST - Sat, Mar 1st 2014 |
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oniom giving charge and multiplicity of real and model
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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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Just Got Here
Threads 1
Posts 4
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| 6:33:52 PM PST - Sat, Mar 1st 2014 |
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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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Just Got Here
Threads 1
Posts 4
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| 6:34:11 PM PST - Sat, Mar 1st 2014 |
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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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