conserved quantity in QM/MM run

Bart De Sterck bartde... at
Mon Aug 4 11:02:13 CEST 2008


we are performing md simulations on water with the purpose of
eventually studying the solvation of our target molecules. For this
aim, we first performed an MM simulation (NVE, NVT using the nosé-
hoover thermostat) using the TIP3P model in which the conserved
quantity is conserved indeed.

To get acquinted with the QMMM routine, we performed a simulation in
which one of the water molecules was treated on the BLYP level of
theory. In this simulation however, either using the NVE or NVT
ensemble, we were unable to obtain a constant conserved quantity.

We added to the file repository an input file for the NVE simulation
using the 15/07/2008 version of cp2k, together with graphs of the
relevent parameters during our 5 ps MD run.

What are we doing wrong? We are looking forward to all suggestions.

best regards

Reinout Declerck and Bart De Sterck

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