[lammps-users] Polarization calculation in Lammps

Dear Chakrabarty,

Your code seems interesting for me. I will be grateful if I can have a look at it and try to adapt it to my problem and needs and see if it working fine.

Thank you in advance for your help and concern.

Regards,
Mohamed Sabri Majdoub

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Majdoub,
Code is attached. It can be used as:

fix ID group_ID dipole Nsteps Filename

It will generate a file with the name ‘Filename’ giving Dipole moment (x,y,z and Total) in Debye units every Nsteps. The style_user.h needs to be modified in order to incorporate this into your LAMMPS version. There are certain unnecessary variables for debugging purposes which i have not removed. Let me know if you have any questions/suggestions/find any problem with the code. I have used/tested it for group ‘all’ and my system is neutral. Hope this helps.

Thanks
Arnab

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fix_dipole.h (1.34 KB)

fix_dipole.cpp (9.76 KB)

Dear Chakrabarty,

I am very thankful to you for your help and interest. I need to spend some time on the code to understand what it is doing and later I will try to fit it to my problem. I know that if I have any question or problems I can count on your help.

Regards,

Keep in touch,

Mohamed Sabri Majdoub

Arnab Chakrabarty <[email protected]…24…> a �crit :