PLMD::molfile::molfile_qm_t Struct Reference

QM related information that is timestep independent. More...

#include <molfile_plugin.h>

Public Attributes
molfile_qm_sysinfo_t	run
molfile_qm_basis_t	basis
molfile_qm_hessian_t	hess

Detailed Description

QM related information that is timestep independent.

Member Data Documentation

basis

molfile_qm_basis_t PLMD::molfile::molfile_qm_t::basis

hess

molfile_qm_hessian_t PLMD::molfile::molfile_qm_t::hess

run

molfile_qm_sysinfo_t PLMD::molfile::molfile_qm_t::run

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

• molfile/molfile_plugin.h