optimizing parameters for a complex and its pieces

Matt W MattWa... at gmail.com
Mon Nov 30 11:31:44 UTC 2015

I'd strongly suggest that you keep the cutoff constant across all 
calculations that you want to compare the energies of.


On Friday, November 27, 2015 at 6:39:46 PM UTC, eft rsd wrote:
> My question is rather general and not exclusive to CP2K, however, and as I 
> am new to simulations, I hope to get advice from people with experience in 
> both simulations and CP2K. 
> Suppose I have two species, A & B, and that I want to calculate their 
> binding energy upon making the complex AB. This value is given as (total 
> energy(AB)-[total energy(A)+total energy(B)]).
> Do we need to 
> 1-optimize the MGRID parameters for A, B and AB separately? 
> 2-or is it enough to use the optimized parameters for AB and apply them to 
> A, and B? 
> What if I want to compare the structure of A and B before and after 
> complexation? Would using different sets of optimized parameters for 
> individual A  and B and then for AB still allow reliable comparison of the 
> structural parameters? 
> How good/bad would that affect the comparison? 
> Thanks,
> ER
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