[CP2K:7905] Re: MD simulation of System which include of Nafionionomer, NaCl, CH3OH, SiO2 fragment, H3O+ in the same time.

[Dj MG]

OK thank you Huiqun Zhou for your advice. The point is i have to study hard 
to finished my project. 

On Monday, July 11, 2016 at 12:07:38 PM UTC+7, Huiqun Zhou wrote:
>
> Doing calculation with QMMM, you need to know both QM and MM. I believe 
> that
> sigma and epsilon are parameters in Lenard-Jones empirical potential, and 
> there
> may be a lot of such parameters in the field of classical molecular 
> dynamics. But,
> you need to know if those parameters for the same atoms you are using are 
> suitable
> for you chemical environment, temperature and pressure, namely, to know if 
> they
> are transferable to your environment.
>
> If you have no experience in classical MD, you should learn some. This is 
> the right
> way to help yourself.
>
> Huiqun Zhou
> @earth sciences, nanjing university, china  
>  
>  
> ------------------ Original ------------------
> *From: * "Dj MG"<ghad... at gmail.com <javascript:>>;
> *Date: * Thu, Jul 7, 2016 10:34 PM
> *To: * "cp2k"<cp... at googlegroups.com <javascript:>>; 
> *Subject: * Re: [CP2K:7905] Re: MD simulation of System which include of 
> Nafionionomer, NaCl, CH3OH, SiO2 fragment, H3O+ in the same time.
>  
>
> OK thank you Mr. Conrad.
> I wanna ask, how i can find the sigma, epsilon and rcut value?
> Could I know, what is your concern research?
> On Jul 7, 2016 9:29 PM, "Conrad" <cjoh... at qub.ac.uk <javascript:>> 
> wrote:
>
>> Ah I see now. 
>>
>> I'm not familiar with QMMM, but I think in your input the METHOD keyword 
>> in FORCE_EVAL should be set to QMMM if you want to do a QMMM run.
>>
>> I'm sure you've seen this tutorial:
>> https://www.cp2k.org/exercises:2015_cecam_tutorial:urea
>>
>> Take your time and work through all the steps slowly. All the needed 
>> input files are included so you should be able to adapt them to your needs.
>>
>> Best of luck,
>> Conrad
>>
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