[CP2K-user] [CP2K:21175] QM/MM DNA simulation using AMBER force field

['jmchaffi jmchaffi' via cp2k]

Hello everyone,

I am very new to CP2K and MD simulations in general.  I am attempting to 
recreate the work in the following paper
Garrec et al. 2011, Insights into instrastrand cross-link lesions of DNA 
from QM/MM Molecular Dynamics Simulations
https://pubs.acs.org/doi/10.1021/ja2084042

I have done the classical MD simulations using AMBER on the same B-strand 
DNA structure described by Garrec et al.  

I am now trying to use CP2K and the output of the final AMBER production 
run to run a hybrid QM/MM simulation.  As a test, before I move forward 
with the procedure described in Garrec, I am running a short NVT simulation 
with the quantum mask associated with the appropriate DNA atoms in the G6 
and T7 bases as outlined in Garrec.  The simulation runs without errors but 
the QM area becomes very unstable with bonds breaking.  The energy/temp of 
the system increases over time rather then finding an equilibrium.  I've 
uploaded my CP2K input file.  If anyone can look it over and point out any 
mistakes I might have made or suggest what could be going wrong I would 
greatly appreciate it.  

Best,
Jeffrey

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