mod_compute_crowder_sdamm.f90 File Reference

Modules
module	mod_compute_crowder_sdamm

Functions/Subroutines
subroutine	mod_compute_crowder_sdamm::force_crowder_sdamm (tab_protein, geom, nb_prot, param_force_energy, all_force)
	Subroutine that loops through all crowder molecule pairs and calculates forces. Parallelised via OpemMP Returns force array for all solutes.
subroutine	mod_compute_crowder_sdamm::pair_force_crowder_sdamm (crowd1, crowd2, type_cr1, type_cr2, dist, pos_relat, ff1, ff2)

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

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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 the forces and interaction energies between crowder molecules For use in many molecule simulations

Forces can be summed over different types of interactions (eg DH electrostatics and repulsion) before returning, but energies should be kept separate so that they can be added to appropriate energy terms in calling routine.