QM/MM input

nagesh nageshid... at gmail.com
Tue Jan 26 08:22:36 CET 2010


Hello Teo,

I thought, i was just using the default values in the reference manual
just for a check to obtain the spline interpolation convergence in
QMMM (but, the actual values in the manual are 1.E-10). i tried with
these values (1.E-10) , still got the same error.

do you think the values might still be bad for my system.

Regards,
nagesh

On Jan 25, 10:19 pm, Laino Teodoro <teodor... at gmail.com> wrote:
> Nagesh,
>
> why are you using these values?
>
>      &INTERPOLATOR
>        EPS_X                        1.E-15
>        EPS_R                        1.E-15
>        MAX_ITER                     200
>      &END INTERPOLATOR
>
> regards,
> Teo
>
> On 26 Jan 2010, at 02:37, nagesh wrote:
>
> > Dear CP2K users,
> > I would like to setup a QM/MM calculation on a polymer system with PBC
> > using CP2K. I already have a classical MD equilibrated structure from
> > DLPOLY. Now I  would like to start from that structure to perform a  
> > QM/
> > MM dynamics (NVT ensemble) to look at the diffusion of proton. After
> > reading some papers on CP2K QM/MM methodology, the on-line manual,
> > mailing list and regtests, I have written the following input. It
> > would be grateful if you could take a look at my input (containing all
> > the parameters info too, big file !!) and tell me if there are any
> > errors, particularly relative to the QM/MM electrostatic coupling. The
> > following input works, but is crashing out once it starts the QM/MM
> > electrostatics.
>
> > Even tried with no-PBC for QMMM, but still the same error.
>
> > all the files are available in the files section (qmmm-nafch3.zip)
>
> > Any help is really appreciated.
>
> > Thanks
>
> > Nagesh
>
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