mod_compute_analytic_sdamm.f90 File Reference

Modules
module	mod_compute_analytic_sdamm

Functions/Subroutines
subroutine	mod_compute_analytic_sdamm::force_analytic_dh_sdamm (tab_prot, geom, nb_prot, param_force_energy, all_force, all_torque)
	Compute force with analytic function.
subroutine	mod_compute_analytic_sdamm::pair_force_full_analytic_sdamm (prot1, prot2, pos_relat, type_p1, type_p2, dist, ff2, ff1)
subroutine	mod_compute_analytic_sdamm::pair_force_partial_analytic_sdamm (prot1, prot2, pos_relat, type_p1, type_p2, dist, ff2, ff1, tt2, tt1)
subroutine	mod_compute_analytic_sdamm::energy_analytic_dh_sdamm (tab_prot, geom, nb_prot, param_force_energy, array_energy)
	Compute energy for sdamm calculation. .
subroutine	mod_compute_analytic_sdamm::pair_energy_full_analytic_sdamm (prot1, prot2, type_p1, type_p2, dist, energy1, energy2)
subroutine	mod_compute_analytic_sdamm::pair_energy_partial_analytic_sdamm (prot1, prot2, pos_relat, type_p1, type_p2, dist, energy1, energy2)
subroutine	mod_compute_analytic_sdamm::force_analytic_dh_imgchg_sdamm (tab_protein, param_force_energy, all_force, all_torque)
subroutine	mod_compute_analytic_sdamm::force_full_analytic_dh_imgchg_sdamm (prot2, type_p2, image_dist, ff_analytic)
subroutine	mod_compute_analytic_sdamm::force_partial_analytic_dh_imgchg_sdamm (prot2, type_p2, image_dist, ff_partial, tt_partial)
subroutine	mod_compute_analytic_sdamm::energy_analytic_dh_imgchg_sdamm (tab_protein, param_force_energy, array_energy)
subroutine	mod_compute_analytic_sdamm::energy_full_analytic_dh_imgchg_sdamm (prot2, type_p2, image_dist, energy2_analytic)
subroutine	mod_compute_analytic_sdamm::energy_partial_analytic_dh_imgchg_sdamm (prot2, type_p2, image_dist, energy2_partial)
subroutine	mod_compute_analytic_sdamm::force_analytic_hom_charged_surf_sdamm (tab_protein, geom, nb_prot, param_force_energy, all_force, all_torque)
subroutine	mod_compute_analytic_sdamm::force_full_analytic_hom_charged_surf_sdamm (prot1, prot2, type_p1, type_p2, dist, ff_analytic)
subroutine	mod_compute_analytic_sdamm::force_partial_analytic_hom_charged_surf_sdamm (prot1, prot2, type_p1, type_p2, dist, ff_partial, tt_partial)
subroutine	mod_compute_analytic_sdamm::energy_analytic_hom_charged_surf_sdamm (tab_protein, param_force_energy, array_energy)
subroutine	mod_compute_analytic_sdamm::energy_full_analytic_hom_charged_surf_sdamm (prot1, prot2, type_p2, dist, en_analytic)
subroutine	mod_compute_analytic_sdamm::energy_partial_analytic_hom_charged_surf_sdamm (prot1, prot2, type_p2, dist, en_partial)

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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Analytic (DH/crowder) Force and energy computation for SDAMM.