mod_compute_metaldesolv Module Reference

Used for metal desolvation computation. More...

Functions/Subroutines
subroutine	compute_energy_metaldesolv_2prot (tab_protein, param_metal, array_energy)
	Compute energy of metal desolvation. More...
subroutine	compute_energy_metaldesolv_sdamm (tab_protein, param_force_energy, param_metal, array_energy)
	Compute energy of metal desolvation for sdamm runs. More...
subroutine	compute_energy_metaldesolv_1prot (prot, surf, param_metal, energy)
	Compute energy only for one solute. Called from sda and sdamm. More...
subroutine	compute_force_metaldesolv_2prot (tab_protein, param_metal, force, torque)
	Compute force of metal desolvation. More...
subroutine	compute_force_metaldesolv_sdamm (tab_protein, param_force_energy, param_metal, force, torque)
	Compute force and torque of metal desolvation for sdamm runs. More...
subroutine	compute_force_metaldesolv_1prot (prot, surf, param_metal, ff2, tt2)
	Compute force only for one solute. Called from sda and sdamm. More...

Detailed Description

Used for metal desolvation computation.

Function/Subroutine Documentation

compute_energy_metaldesolv_1prot()

subroutine mod_compute_metaldesolv::compute_energy_metaldesolv_1prot	(	type ( protein ), intent(in)	prot,
		type ( protein ), intent(in)	surf,
		type ( parameter_metaldesolv )	param_metal,
		real ( kind=8 ), intent(out)	energy
	)

Compute energy only for one solute.
Called from sda and sdamm.

Parameters

prot	: mobile solute
surf	: surface solute
param_metal	: structure for metal_desovaltion parameters
energy	: return energy

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compute_energy_metaldesolv_2prot()

subroutine mod_compute_metaldesolv::compute_energy_metaldesolv_2prot	(	type ( array_protein_type ), target	tab_protein,
		type ( parameter_metaldesolv )	param_metal,
		real ( kind=8 ), dimension(:,:)	array_energy
	)

Compute energy of metal desolvation.

param_force_energy may be needed later

Parameters

tab_protein	: instance of array_protein_type
param_metal	: structure for metal_desovaltion parameters
array_energy	: update the array with energies

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compute_energy_metaldesolv_sdamm()

subroutine mod_compute_metaldesolv::compute_energy_metaldesolv_sdamm	(	type ( array_protein_type ), target	tab_protein,
		type ( type_force_energy ), intent(in)	param_force_energy,
		type ( parameter_metaldesolv ), intent(in)	param_metal,
		real ( kind=8 ), dimension(:,:), intent(inout)	array_energy
	)

Compute energy of metal desolvation for sdamm runs.

Parameters

tab_protein	: instance of array_protein_type
param_force_energy	: instance of type_force_energy
param_metal	: structure for metal_desovaltion parameters
array_energy	: update the array with energies

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compute_force_metaldesolv_1prot()

subroutine mod_compute_metaldesolv::compute_force_metaldesolv_1prot	(	type ( protein ), intent(in)	prot,
		type ( protein ), intent(in)	surf,
		type ( parameter_metaldesolv ), intent(in)	param_metal,
		real ( kind=8), dimension( 3 ), intent(out)	ff2,
		real ( kind=8), dimension( 3 ), intent(out)	tt2
	)

Compute force only for one solute.
Called from sda and sdamm.

Parameters

prot	: mobile solute
surf	: surface solute
param_metal	: structure for metal_desovaltion parameters
ff2,tt2	: return force and torque on solute 2

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compute_force_metaldesolv_2prot()

subroutine mod_compute_metaldesolv::compute_force_metaldesolv_2prot	(	type ( array_protein_type ), target	tab_protein,
		type ( parameter_metaldesolv )	param_metal,
		real ( kind=8), dimension( 3 )	force,
		real ( kind=8), dimension( 3 )	torque
	)

Compute force of metal desolvation.

This function is commented in the MainLoop, strange dynamics.

param_force_energy may be needed later

Parameters

tab_protein	: instance of array_protein_type
param_metal	: structure for metal_desovaltion parameters
force,torque	: update force and torque

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compute_force_metaldesolv_sdamm()

subroutine mod_compute_metaldesolv::compute_force_metaldesolv_sdamm	(	type ( array_protein_type ), target	tab_protein,
		type ( type_force_energy ), intent(in)	param_force_energy,
		type ( parameter_metaldesolv )	param_metal,
		real ( kind=8), dimension(:,:)	force,
		real ( kind=8), dimension(:,:)	torque
	)

Compute force and torque of metal desolvation for sdamm runs.

This function is commented in the MainLoop, strange dynamics

Parameters

tab_protein	: instance of array_protein_type
param_force_energy	: instance of type_force_energy
param_metal	: structure for metal_desovaltion parameters
force,torque	: increment force and torque arrays

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