Dear Amber users:
I use Amber11 (AmberTools1.5) to carry out a simulation with odd number of electrons in the QM system, but it warned as follows:
------------------------Warnings---------------------------------------------
PARAMETER RANGE CHECKING:
parameter QMMM: (Spin State) 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
------------------------------------------------------------------------------------
How can I solve the problem ? My input file of the QM part is as follows:
---------------------------input file-------------------------------------
&qmmm
qmmask=':CIE,CYC',
qmcharge=0,
spin=2,
qm_theory='PM3'
/
----------------------------------------------------------------------------
Terveisin,
Jinfeng
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Received on Tue Jun 03 2014 - 08:00:02 PDT
