QM calculation

mohammad roostaie mohamma... at gmail.com
Thu Apr 14 22:23:49 CEST 2016



Hi everybody,

 

I am new to CP2K and I want to do QM/MM calculation with it. Indeed I have 
generated the first structure of my water-peptide system by Amber tools 
with amber force field and now I want to do QM/MM calculations then convert 
the files to gromacs format for doing the rest of simulation. Can CP2K do 
the QM/MM calculations? Does it compatible with amber force field? Can I 
convert the files to gromacs format after calculations? Do you know a 
tutorial for doing QM/MM calculations by CP2K?

 

Thank you, Mohammad.
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