[CP2K:2518] QM/MM input

Laino Teodoro teodor... at gmail.com
Tue Jan 26 06:19:49 UTC 2010


why are you using these values?

       EPS_X                        1.E-15
       EPS_R                        1.E-15
       MAX_ITER                     200


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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