optimizing parameters for a complex and its pieces

eft rsd rashe... at gmail.com
Fri Dec 4 11:40:27 UTC 2015


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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