Derived type for storing the information relative to the calculation of non-bonding interactions
| Type | Visibility | Attributes | Name | Initial | |||
|---|---|---|---|---|---|---|---|
| type(ommp_topology_type), | public, | pointer | :: | top |
Data structure for topology |
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| logical(kind=lp), | public | :: | use_nl |
Flag for using neighbors list |
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| type(ommp_neigh_list), | public | :: | nl |
Neighbor list struture |
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| real(kind=rp), | public, | allocatable, dimension(:) | :: | vdw_r |
VdW radii for the atoms of the system |
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| real(kind=rp), | public, | allocatable, dimension(:) | :: | vdw_e |
Vdw energies for the atoms of fthe system |
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| real(kind=rp), | public, | allocatable, dimension(:) | :: | vdw_f |
Scale factor for displacing the interaction center |
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| integer(kind=ip), | public | :: | npair | = | 0 |
Number of nonbonded pair parameters |
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| logical(kind=lp), | public, | allocatable | :: | vdw_pair_mask_a(:,:) |
Mask to apply a pair parameter to a pair of atoms dimension is Natoms x Nparams |
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| logical(kind=lp), | public, | allocatable | :: | vdw_pair_mask_b(:,:) |
Mask to apply a pair parameter to a pair of atoms dimension is Natoms x Nparams |
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| real(kind=rp), | public, | allocatable | :: | vdw_pair_r(:) |
Radii for the VdW atom pairs |
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| real(kind=rp), | public, | allocatable | :: | vdw_pair_e(:) |
VdW energies for atom pairs |
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| real(kind=rp), | public, | dimension(4) | :: | vdw_screening | = | [0.0, 0.0, 1.0, 1.0] |
Screening factors for 1,2 1,3 and 1,4 neighbours. Default vaules from tinker manual. |
| real(kind=rp), | public | :: | radf | = | 1.0 |
Scal factor for atomic radii/diameters (1.0 is used for diameters, 2.0 for radii) |
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| integer(kind=ip), | public | :: | radrule |
Flag for the radius rule to be used |
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| integer(kind=ip), | public | :: | radtype |
Flag for the radius type |
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| integer(kind=ip), | public | :: | vdwtype |
Flag for the vdW type |
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| integer(kind=ip), | public | :: | epsrule |
Flag for eps rule !!TODO |
type ommp_nonbonded_type
!! Derived type for storing the information relative to the calculation
!! of non-bonding interactions
type(ommp_topology_type), pointer :: top
!! Data structure for topology
logical(lp) :: use_nl
!! Flag for using neighbors list
type(ommp_neigh_list) :: nl
!! Neighbor list struture
real(rp), allocatable, dimension(:) :: vdw_r
!! VdW radii for the atoms of the system
real(rp), allocatable, dimension(:) :: vdw_e
!! Vdw energies for the atoms of fthe system
real(rp), allocatable, dimension(:) :: vdw_f
!! Scale factor for displacing the interaction center
integer(ip) :: npair = 0
!! Number of nonbonded pair parameters
logical(lp), allocatable :: vdw_pair_mask_a(:,:), vdw_pair_mask_b(:,:)
!! Mask to apply a pair parameter to a pair of atoms dimension is
!! Natoms x Nparams
real(rp), allocatable :: vdw_pair_r(:)
!! Radii for the VdW atom pairs
real(rp), allocatable :: vdw_pair_e(:)
!! VdW energies for atom pairs
real(rp), dimension(4) :: vdw_screening = [0.0, 0.0, 1.0, 1.0]
!! Screening factors for 1,2 1,3 and 1,4 neighbours.
!! Default vaules from tinker manual.
real(rp) :: radf = 1.0
!! Scal factor for atomic radii/diameters (1.0 is used for diameters,
!! 2.0 for radii)
integer(ip) :: radrule
!! Flag for the radius rule to be used
integer(ip) :: radtype
!! Flag for the radius type
integer(ip) :: vdwtype
!! Flag for the vdW type
integer(ip) :: epsrule
!! Flag for eps rule !!TODO
end type ommp_nonbonded_type