Binding energy

[Andreas Achazi]

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 
H-Atoms).

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 
minimum.


greetings 

Andreas
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