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tail corrections for specified pairs of atoms #34

@bartoszmazurwro

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@bartoszmazurwro

Hi,

I was wondering whether there is an option to set tail corrections only for a given pairs of atoms? In RASPA2 it could be done with force_field.def file:

# rules to overwrite
1
# pair     truncated/shifted  tailcorrections
Ow Ow      truncated          yes

I checked the source code for force field and I see that in BinaryInteractions there is no option for setting tail corrections. However, in output section each pair has printed this setting:

Al       - Al       Lennard-Jones p₀/kʙ: 254.00000 [K], p₁:  4.00000 [Å]
                                  shift:   0.00000 [K], tailcorrections: false

Does it mean that it can be done in different way or is it not yet implemented?

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