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Suggestion for fix qeq #1

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Ardalanhayatifar opened this issue Feb 5, 2024 · 0 comments
Open

Suggestion for fix qeq #1

Ardalanhayatifar opened this issue Feb 5, 2024 · 0 comments

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@Ardalanhayatifar
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In fix qeq:

old-lammps-inputs/reaxff/illustration-ion-hydronium/input.lammps

Line 28 in 654acd8

fix myqeq all qeq/reax 1 0.0 10.0 1e-6 param.qeq.reax

It'd be simpler to use the keyword reaxff. This way it extracts the values from the force-field file directly. So:
fix myqeq all qeq/reax 1 0.0 10.0 1e-6 reaxff.
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@Ardalanhayatifar