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Re: [lammps-users] On the use of COMB potential for omrfnoy silicon dioxide
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Re: [lammps-users] On the use of COMB potential for omrfnoy silicon dioxide

From: Axel Kohlmeyer <akohlmey@...24...>
Date: Mon, 4 Dec 2017 09:08:33 -0500

On Mon, Dec 4, 2017 at 8:01 AM, Виктор Окулич via lammps-users <> wrote:

       Dear creators of the program LAMMPS!
     I tried to apply the COMB potential to the calculation of amorphous silica. But the program gives an error when implementing the procedure for balancing charges.

​this kind of report is useless without mentioning which LAMMPS version you are using and on which platform you are running and most importantly what exactly the error message is. without knowing what the specific error is, nobody can give advice​ how to eliminate its cause. 

    The program manual indicates the possibility of such a calculation. For the case of HfO2, the calculation is carried out!
   Can you answer, please, whether it is possible to realize in the program the calculation for amorphous silica. If it is possible, then what is the peculiarity of such a calculation and what is the possible cause of such a mistake?

​what kind of systems can or cannot be done with ​COMB is published in the relevant publications. LAMMPS itself is agnostic towards whether a simulation is meaningful. all it cares about, whether your input is spelled orthographically and syntactically correct. beyond that, it is all up to you and the parameters and settings you enter.


With best wishes and regards!
Victor Okulich

Виктор Окулич

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Dr. Axel Kohlmeyer  akohlmey@...12...24...
College of Science & Technology, Temple University, Philadelphia PA, USA
International Centre for Theoretical Physics, Trieste. Italy.