mod_compute_force.f90 File Reference

Modules
module	mod_compute_force
	Module groups computation of forces and energies of sda_2proteins and related. simplify interface if all in one file.

Functions/Subroutines
subroutine	mod_compute_force::force_epedhdlj_2proteins (prot1, prot2, param_force_energy, dist, f, t, t1, dummy_array)
	Compute the force for sda_2proteins and derivatives.
subroutine	mod_compute_force::force_asymetric (prot1, prot2, grid_number, dummy_array, ff1, ff2, tt1, tt2, reverse, subgrid, type_p1, type_p2, test_dist2)
	Compute one asymetric interaction, send back ff2, tt1, tt2, caller should decide what to do ( increment ). .
subroutine	mod_compute_force::compute_force_sda_2proteins (prot1, prot2, grid_number, dummy_array, ff2, tt1, tt2, type_p1, type_p2, test_dist2, fact1, fact2)
	Compute only one interaction, always symetric => applies correction.
subroutine	mod_compute_force::force_epedhdlj_2proteins_fast (prot1, prot2, param_force_energy, dist, f, t, t1, dummy_array)
	Use fast algorithm, only for sda_2proteins and derivatives.
subroutine	mod_compute_force::force_sda_2proteins_fast (prot1, prot2, grid_number, dummy_array, ff1_n, ff2, tt1_n, tt2, type_p1, type_p2, test_dist2)
	Compute 1 interactions with the fast algorithm.
subroutine	mod_compute_force::force_couple_fast (prot1, prot2, nb_grid1, nb_grid2, gridtype, dummy_array, ff1_n, ff2, tt1_n, tt2, type_p1, type_p2, test_dist2)
	Compute 2 interactions with the fast algorithm.

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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group functions to compute force for 2 proteins