| Type | Visibility | Attributes | Name | Initial | |||
|---|---|---|---|---|---|---|---|
| type(ommp_topology_type), | public, | pointer | :: | mmtop |
Topology of MM part of the system |
||
| type(ommp_topology_type), | public, | pointer | :: | qmtop |
Topology of QM part of the system |
||
| type(ommp_topology_type), | public, | allocatable | :: | qmmmtop |
Linked QM/MM topology |
||
| integer(kind=ip), | public, | allocatable | :: | mm2full(:) |
Maps from qm and mm systems to full topology indexes |
||
| integer(kind=ip), | public, | allocatable | :: | qm2full(:) |
Maps from qm and mm systems to full topology indexes |
||
| integer(kind=ip), | public | :: | nla |
Number of link atoms |
|||
| integer(kind=ip), | public, | allocatable | :: | links(:,:) |
Indexes of link-involved atoms: links(1,:) contains the index of MM atom in mmtop links(2,:) contains the index of QM atom in qmtop links(3,:) contains the index of link atom in qmtop |
||
| real(kind=rp), | public, | allocatable | :: | la_distance(:) |
Distance of link atom from QM atom |
||
| integer(kind=ip), | public, | allocatable | :: | vdw_screening_pairs(:,:) |
Pairs of vdw interactions that should be screened |
||
| real(kind=rp), | public, | allocatable | :: | vdw_screening_f(:) |
Screening factors for each vdw pair |
||
| integer(kind=ip), | public | :: | vdw_n_screening |
Number of screening vdw to be used |
|||
| type(ommp_bonded_type), | public, | allocatable | :: | bds |