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. | |
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