mod_compute_image_charge.f90 File Reference

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

Functions/Subroutines
subroutine	mod_compute_image_charge::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.
subroutine	mod_compute_image_charge::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. .
subroutine	mod_compute_image_charge::force_atom_variable_epsilon (prot, ychi, i, zero_plane, f, ep_scale)
	Compute force with the analytical correction, apply to only one solute.
subroutine	mod_compute_image_charge::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.
subroutine	mod_compute_image_charge::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.
subroutine	mod_compute_image_charge::energy_image_charge_one_protein (prot, param_force_energy, grid_number, zero_plane, energy)
subroutine	mod_compute_image_charge::potential_atom_variable_epsilon (prot, i, ychi, zero_plane, potential, ep_scale)
subroutine	mod_compute_image_charge::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.

Detailed Description

Version

{version 7.2.3 (2019)}

Copyright (c) 2009, 2010, 2015, 2016, 2019 Heidelberg Institute of Theoretical Studies (HITS, www.h-its.org) Schloss-Wolfsbrunnenweg 35 69118 Heidelberg, Germany

Please send your contact address to get information on updates and new features to "mcmsoft@h-its.org". Questions will be answered as soon as possible.

References: see also http://mcm.h-its.org/sda7/do:c/doc_sda7/references.html:

Brownian dynamics simulation of protein-protein diffusional encounter. (1998) Methods, 14, 329-341.

SDA 7: A modular and parallel implementation of the simulation of diffusional association software. Journal of computational chemistry 36.21 (2015): 1631-1645.

Authors: M.Martinez, N.J.Bruce, J.Romanowska, D.B.Kokh, P.Mereghetti, X. Yu, M. Ozboyaci, M. Reinhardt, P. Friedrich, R.R.Gabdoulline, S.Richter and R.C.Wade

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Compute image charge for metal surface (2 proteins and sdamm)