mod_compute_energy.f90 File Reference

Modules
module	mod_compute_energy
	Group all function to compute the energy for sda 2 proteins/ sda koff.

Functions/Subroutines
subroutine	mod_compute_energy::energy_epedhdlj_2proteins (prot1, prot2, param_force_energy, dist, array_energy, dummy_array)
	Compute energy for sda_2proteins.
subroutine	mod_compute_energy::energy_asymetric (prot1, prot2, grid_number, dummy_array, energy1, energy2, reverse, subgrid, type_p1, type_p2, test_dist2)
	Version with asymetric terms. Can deal with all uhbd grids.
subroutine	mod_compute_energy::compute_energy_sda_2proteins (prot1, prot2, grid_number, dummy_array, energy1, energy2, type_p1, type_p2, test_dist2)
	Compute only one interaction term, only symetric interactions. .
subroutine	mod_compute_energy::energy_epedhdlj_2proteins_fast (prot1, prot2, param_force_energy, array_energy, dummy_array, dist)
	Compute energy for 2 proteins with the fast algorithm.
subroutine	mod_compute_energy::compute_energy_couple (prot1, prot2, nb_grid1, nb_grid2, gridtype, dummy_array, energy11, energy12, energy21, energy22, type_p1, type_p2, test_dist2)
	Compute 2 energies terms at the same time, use the same "charges".

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 energy computation for sda_2proteins