Binding energy

Andreas Achazi ajal... at
Sat Nov 30 11:14:56 UTC 2013

Dear all,

I would like to determine the binding energy of a dimer in solution. 


I simulated the bound dimer and the unbound dimer surrounded by methanol 
with classical MD in GROMACS. The system consists of 800 Atoms (C, N, O and 

Now would like to calculated the bound state and the unbound state with 
cp2k ( with BLYP-D3) and compare the energy.

But I don't know how to get comparable energies.


I would now start to optimize cells with CELL_OPT (with DIRECT_CELL_OPT). 
Than optimize the structure with GEO_OPT. 

So my questions are:

Is this the best way or is there a other way to get the binding energy? 

Is it possible to calculated the binding energies in this way? 

I fear that the cells of bound and unbound state after the optimizations 
have not exactly the identical dimensions. In addition, the starting 
structure (that I received with GROMACS) leads possibly not to the global 


-------------- next part --------------
An HTML attachment was scrubbed...
URL: <>

More information about the CP2K-user mailing list