SDA  7.1
Simulation of Diffusional Association
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mod_compute_pmf Module Reference
Collaboration diagram for mod_compute_pmf:

Public Member Functions

subroutine main_pmf (tab_protein, param_force_energy, mentx, menty, mentth, mentfi, mentom, ent, surf_atoms, charge_points, cmx, dx, dy, dT, erotnorm, energymin, irtst, dS, dZ, wz, pz, sz, dist, dummy_array, param_metaldesolv, type_calc, o_complexes)
 Main subroutine to compute the pmf in each dZ distance above the surface.
Called by MainLoop_sda_energy.f90.
 
subroutine comp_pmf (ent, mentth, mentfi, mentom, mentx, menty, dS, wz, pz, sz, erotnorm, istp)
 Subroutine to compute the pmf value for a given z above the surface.
rotational and translation configurational distributions c and write occupation map (translational and rotational) norm to 1; dV=dT*dz- 3-dimentional space volume = zmax*4pi. More...
 
subroutine rotation_pmf (rot, rotentfi, rotentth, rotentom)
 compute the rotation matrix for a given set of angles.

 
subroutine update_rotation_pmf (prot2, matrix_rot, surf_atoms, charge_points)
 get new protein axis and atoms coordinate after rotation and update.

 

Member Function/Subroutine Documentation

subroutine mod_compute_pmf::comp_pmf ( real ( kind=8 ), dimension (:,:,:,:,:), intent(in)  ent,
integer, intent(in)  mentth,
integer, intent(in)  mentfi,
integer, intent(in)  mentom,
integer, intent(in)  mentx,
integer, intent(in)  menty,
real ( kind=8 ), intent(in)  dS,
real ( kind=8 ), intent(inout)  wz,
real ( kind=8 ), intent(inout)  pz,
real ( kind=8 ), intent(inout)  sz,
real ( kind=8 ), intent(in)  erotnorm,
integer, intent(inout)  istp 
)

Subroutine to compute the pmf value for a given z above the surface.
rotational and translation configurational distributions c and write occupation map (translational and rotational) norm to 1; dV=dT*dz- 3-dimentional space volume = zmax*4pi.

ppp*dT*dZ is the probability of finding the protein at Y+dT, Z+dZ DH- change of enthalpy, DSt - change of translational entropy; DSr- rot entropy

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