AMBER Archive (2009)

Subject: Re: [AMBER] error reading namelist cntrl

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• In reply to: Shaikh Abdul R S Ramaju: "[AMBER] error reading namelist cntrl"
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ifgnt must be ifqnt in your cntrl namelist

On Wed, Nov 11, 2009 at 1:51 AM, Shaikh Abdul R S Ramaju <
smasarsr_at_nus.edu.sg> wrote:

> Dear Amber Users,
>
>
>
> I am doing QMMM minimization. I am getting following error "error in
> reading namelist cntrl". I tried to change' /' with '&end' but still it
> shows same error.
>
> Please let me know what is wrong in my input file.
>
>
>
> initial minimisation prior to QMMD
>
> &cntrl
>
> imin=1, maxcyc=1000, ncyc=100,
>
> ntb=1, ntc=2, ntf=2,
>
> cut=8.0,
>
> ifgnt=1
>
> /
>
> &qmmm
>
> qmmask=':1-20',
>
> qmcharge=0,
>
> qmtheory='DFTB',
>
> dftb_disper=1,
>
> dftb_chg=0,
>
> qmshake=1,
>
> qm_ewald=1, qm_pme=1,
>
> /
>
>
>
> Thanks
>
> Abdul Rajjak
>
>
>
>
>
>
>
>
>
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>

-- 
---------------------------------------
Jason M. Swails
Quantum Theory Project,
University of Florida
Ph.D. Graduate Student
352-392-4032
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• Previous message: case: "Re: [AMBER] Creating new residue with tleap."
• In reply to: Shaikh Abdul R S Ramaju: "[AMBER] error reading namelist cntrl"
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