I always did find that to be the most frustrating of mistakes...
Would it be possible to add a warning if a qmmm namelist is present but
ignored (*i.e.* ifqnt = 0)?
Regards,
Brian
On Wed, Nov 20, 2013 at 10:33 PM, Ross Walker <ross.rosswalker.co.uk> wrote:
> You need to add ifqnt=1 in the cntrl namelist to enable QM/MM - otherwise
> the code will just ignore the qmmm namelist in your input.
>
>
> All the best
> Ross
>
> On 11/20/13 7:23 PM, "yunshi11 ." <yunshi09.gmail.com> wrote:
>
> >Hi everyone,
> >
> >I tried to do minimization with a residue treated by QM, and my input
> >parameters:
> >
> >QM initial min
> > &cntrl
> > imin=1, maxcyc=400, ncyc=200,
> > cut=10, ntb=1, igb=0,
> > ntc=2, ntf=2
> > /
> > &qmmm
> > qmmask=':388',
> > qmcharge=-1.0592,
> > qmtheory=DFTB,
> > qmshake=1,
> > qm_ewald=1, qm_pme=1
> > /
> >
> >But I cannot tell any difference from the .out file, so I wonder how do I
> >know if sander.MPI does not ignore the entire &qmmm namelist?
> >
> >Best,
> >Yun
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>
>
>
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--
================================ Current Address =======================
Brian Radak : BioMaPS
Institute for Quantitative Biology
PhD candidate - York Research Group : Rutgers, The State
University of New Jersey
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Department of Chemistry : Piscataway, NJ
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Received on Thu Nov 21 2013 - 06:30:02 PST
