QM/MM input

nagesh nageshid... at gmail.com
Tue Jan 26 02:37:50 CET 2010


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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