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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Received on Wed Nov 20 2013 - 20:00:02 PST
