optimizing parameters for a complex and its pieces

[eft rsd]

Thanks 

On Monday, November 30, 2015 at 11:31:45 AM UTC, Matt W wrote:
>
> I'd strongly suggest that you keep the cutoff constant across all 
> calculations that you want to compare the energies of.
>
> Matt
>
> 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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