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

[hqzhou]

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"<ghada... at gmail.com>;
Date:  Thu, Jul 7, 2016 10:34 PM
To:  "cp2k"<cp... at googlegroups.com>; 

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" <cjohns... at qub.ac.uk> 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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