AMBER Archive (2009)

Subject: Re: [AMBER] QM/MM minimization

• Previous message: Ashish Runthala: "Re: [AMBER] input file"
• Maybe in reply to: gaurav panwar: "[AMBER] QM/MM minimization"
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You need to check the number of electrons and the multiplicity
Are you working with a charged QM system ??

Pansy

>>> gaurav panwar <gauravniperpi_at_gmail.com> 09/10/09 10:06 AM >>>
I got following error on performing minimization.
QMMM: System specified with odd number of electrons ( 127)
QMMM: but odd spin ( 1). Correct error and re-run calculation.
how this error can be removed.
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• Previous message: Ashish Runthala: "Re: [AMBER] input file"
• Maybe in reply to: gaurav panwar: "[AMBER] QM/MM minimization"
• Next in thread: Ross Walker: "RE: [AMBER] QM/MM minimization"
• Messages sorted by: [ date ] [ thread ] [ subject ] [ author ]