Binding energy

Samuel Andermatt samuel.a... at student.ethz.ch
Fri Dec 13 16:35:05 CET 2013


To the last point, for a solution the geometry optimization will not give 
you the global minimum.

On Saturday, November 30, 2013 12:14:56 PM UTC+1, Andreas Achazi wrote:
>
> 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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