occ::mults::DMAForceFieldOptions Struct Reference

#include <dma_force_field.h>

Public Attributes
std::string	force_field {"w99"}
	Name or alias from short_range_model_registry(), declared in occ/mults/dimer_interaction.h.
std::string	molecule_name {"mol"}
bool	center_on_com {true}
	Translate sites so the molecular centre of mass is at the origin, which is the body-frame convention CSP programs expect.

Member Data Documentation

center_on_com

bool occ::mults::DMAForceFieldOptions::center_on_com {true}

Translate sites so the molecular centre of mass is at the origin, which is the body-frame convention CSP programs expect.

force_field

std::string occ::mults::DMAForceFieldOptions::force_field {"w99"}

Name or alias from short_range_model_registry(), declared in occ/mults/dimer_interaction.h.

molecule_name

std::string occ::mults::DMAForceFieldOptions::molecule_name {"mol"}

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The documentation for this struct was generated from the following file:

• /home/runner/work/occ/occ/include/occ/mults/dma_force_field.h