mod_compute_image_charge Module Reference

Group computation of force and energy when image charge is used.
Some specific interactions are implemented for ProMetCS force field. More...

Functions/Subroutines
subroutine	force_image_charge (tab_protein, param_force_energy, f, t)
	force image charge, version for sda_2proteins. Could hard-code for protein 2 only, no nned to loop because different version for SDAMM. compute only the force on solute 2. More...
subroutine	force_image_charge_one_protein (prot, param_force_energy, grid_number, zero_plane, ff2, tt2)
	Compute image charge for only one protein. called by sda_2proteins and sdamm. . More...
subroutine	force_atom_variable_epsilon (prot, ychi, i, zero_plane, f, ep_scale)
	Compute force with the analytical correction, apply to only one solute. More...
subroutine	force_image_charge_sdamm (tab_protein, param_force_energy, all_force, all_torque)
	Force image charge, variant for sdamm. call identical subfunctions, just add OpenMP. More...
subroutine	energy_image_charge (tab_protein, param_force_energy, array_energy)
	Compute energy image charge in case of sda_2proteins include electrostatic desolvation image charge if needed Need to check for cutoff. More...
subroutine	energy_image_charge_one_protein (prot, param_force_energy, grid_number, zero_plane, energy)
subroutine	potential_atom_variable_epsilon (prot, i, ychi, zero_plane, potential, ep_scale)
subroutine	energy_image_charge_sdamm (tab_protein, param_force_energy, array_energy)
	Energy image charge for sdamm, need to care for the different types now. allow last protein as surface. More...

Detailed Description

Group computation of force and energy when image charge is used.
Some specific interactions are implemented for ProMetCS force field.

Todo:

implement a cutoff for image charge

Function/Subroutine Documentation

energy_image_charge()

subroutine mod_compute_image_charge::energy_image_charge	(	type ( array_protein_type ), intent(in)	tab_protein,
		type ( type_force_energy ), intent(in)	param_force_energy,
		real ( kind=8 ), dimension( :,: )	array_energy
	)

Compute energy image charge in case of sda_2proteins include electrostatic desolvation image charge if needed Need to check for cutoff.

Here is the call graph for this function:

Here is the caller graph for this function:

energy_image_charge_one_protein()

subroutine mod_compute_image_charge::energy_image_charge_one_protein	(	type ( protein ), intent(in)	prot,
		type ( type_force_energy ), intent(in)	param_force_energy,
		integer, intent(in)	grid_number,
		real ( kind=8 ), intent(in)	zero_plane,
		real ( kind=8 ), intent(out)	energy
	)

Here is the call graph for this function:

Here is the caller graph for this function:

energy_image_charge_sdamm()

subroutine mod_compute_image_charge::energy_image_charge_sdamm	(	type ( array_protein_type ), intent(in)	tab_protein,
		type ( type_force_energy ), intent(in)	param_force_energy,
		real ( kind=8 ), dimension( :,: )	array_energy
	)

Energy image charge for sdamm, need to care for the different types now.
allow last protein as surface.

Parameters

tab_protein	: instance of mod_array_protein
param_force_energy	: instance of type_force_energy in mod_force_energy
array_energy	: array to store energy values

Here is the call graph for this function:

Here is the caller graph for this function:

force_atom_variable_epsilon()

subroutine mod_compute_image_charge::force_atom_variable_epsilon	(	type ( protein ), intent(in)	prot,
		real ( kind=8 ), intent(in)	ychi,
		integer, intent(in)	i,
		real ( kind=8 ), intent(in)	zero_plane,
		real ( kind=8 ), dimension( 3 ), intent(out)	f,
		real ( kind=8 ), intent(in)	ep_scale
	)

Compute force with the analytical correction, apply to only one solute.

Parameters

prot	: instance of protein
ychi	:
i	: protein number
zero_plane	: z-value of the surface position
f	: return force
ep_scale	: value of the factor, defined in mod_force_energy

Here is the caller graph for this function:

force_image_charge()

subroutine mod_compute_image_charge::force_image_charge	(	type ( array_protein_type ), intent(in)	tab_protein,
		type ( type_force_energy ), intent(in)	param_force_energy,
		real ( kind=8 ), dimension( 3 ), intent(out)	f,
		real ( kind=8 ), dimension( 3 ), intent(out)	t
	)

force image charge, version for sda_2proteins.
Could hard-code for protein 2 only, no nned to loop because different version for SDAMM.
compute only the force on solute 2.

Parameters

tab_protein	: instance of mod_array_protein
param_force_energy	: instance of type_force_energy in mod_force_energy
f,t	: sum of forces and torques to increment

Here is the call graph for this function:

Here is the caller graph for this function:

force_image_charge_one_protein()

subroutine mod_compute_image_charge::force_image_charge_one_protein	(	type ( protein ), intent(in)	prot,
		type ( type_force_energy ), intent(in)	param_force_energy,
		integer, intent(in)	grid_number,
		real ( kind=8 ), intent(in)	zero_plane,
		real ( kind=8 ), dimension( 3 ), intent(out)	ff2,
		real ( kind=8 ), dimension( 3 ), intent(out)	tt2
	)

Compute image charge for only one protein.
called by sda_2proteins and sdamm.
.

Add electrostatic desolvation image charge, I am really not convinced.. to use ep_scale for setting or not the epsilon correction, will follow identical asymetry in sda6 no correction of the torque is done, if implemented will influence only protein 1, the surface, so no influence

Parameters

prot	: instance of protein, solute to compute interaction
param_force_energy	: instance of mod_force_energy
grid_number	: give grid_number of the electrostatic grid
zero_plane	: set z value for the surface
ff2,tt2	: value of force and torque on prot

Here is the call graph for this function:

Here is the caller graph for this function:

force_image_charge_sdamm()

subroutine mod_compute_image_charge::force_image_charge_sdamm	(	type ( array_protein_type ), intent(in)	tab_protein,
		type ( type_force_energy ), intent(in)	param_force_energy,
		real ( kind=8 ), dimension ( : , : ), intent(out)	all_force,
		real ( kind=8 ), dimension ( : , : ), intent(out)	all_torque
	)

Force image charge, variant for sdamm.
call identical subfunctions, just add OpenMP.

Parameters

tab_protein	: instance of mod_array_protein
param_force_energy	: instance of type_force_energy in mod_force_energy
all_force,all_torque	: forces and torques to increment

Here is the call graph for this function:

Here is the caller graph for this function:

potential_atom_variable_epsilon()

subroutine mod_compute_image_charge::potential_atom_variable_epsilon	(	type ( protein ), intent(in), target	prot,
		integer	i,
		real ( kind=8 ), intent(in)	ychi,
		real ( kind=8 ), intent(in)	zero_plane,
		real ( kind=8 ), intent(out)	potential,
		real ( kind=8 )	ep_scale
	)

Here is the caller graph for this function: