Fix efield & fix_modify

LAMMPS LAMMPS General Discussion
1

Hi there,

I has a system modelled with ReaxFF, which will be minimized and equilibrated without electric fields. The electric field is only added after equilibration.

Will it be necessary to use the “fix_modify energy yes” with “fix efield 0 0 0” during minimization and equilibration, just to include the fictitious quantity into the potential energy?

Many thanks,

Catherine

2

Neither the fix not the fix_modify command would be needed if there is no field.

4

Hi Alex, thanks for your clarification. And I suppose after equilibriation, when field is added, the “fix_modify” is also not needed? Since there is no minimization going on and not calculating atom/pe for interest etc.

Thanks,

C

5

The command does what the documentation says it does. Whether you want that or not is your decision.

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