Hi Everyone,
I am doing a QM/MM calculation using Amber16 and the QM region has an odd number of electrons. And my output tells me so...
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3.1 QM CALCULATION INFO
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QMMM: System specified with odd number of electrons ( 85)
QMMM: but odd spin ( 1). You most likely have the charge of
QMMM: QM region (qmcharge) set incorrectly. Correct error and re-run calculation.
I have set the qmcharge to equal -2 since the QM region has a -2 charge so I know my qmcharge value is correct. I tried to change the spin from 1 to 2 and received this error message.
PARAMETER RANGE CHECKING:
parameter QMMM: (Spin multiplicity) has value 2
This is outside the legal range
Lower limit: 1 Upper limit: 1
The limits may be adjustable; search in the .h files
My questions are:
1. Can I run a QM/MM job with an odd number of electrons?
2. What is the .h file the job is referring to?
I see that this question has come up a couple times in the archive, but I did not see a question regarding this issue and the current version.
Thank you very much!
Katie
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Received on Wed Aug 17 2016 - 14:30:02 PDT
