try using LJ sigma for particle radius in VDW mode
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@ -76,6 +76,19 @@ void *LammpsWrapper::extract_global(const char *keyword)
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return val;
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}
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void *LammpsWrapper::extract_pair(const char *keyword)
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{
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void *val = nullptr;
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if (lammps_handle) {
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#if defined(LAMMPS_GUI_USE_PLUGIN)
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val = ((liblammpsplugin_t *)plugin_handle)->extract_pair(lammps_handle, keyword);
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#else
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val = lammps_extract_pair(lammps_handle, keyword);
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#endif
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}
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return val;
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}
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void *LammpsWrapper::extract_atom(const char *keyword)
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{
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void *val = nullptr;
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