eschk.f90 File Reference

Functions/Subroutines
subroutine	eschk (geom, dtnow, disto4, dist4, dm, escape)
	Check if protein 2 escapes. It escapes at the c-surface or on z crteria if box. Called after the BD move.

Detailed Description

Version

{version 7.2.3 (2019)}

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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

---

check escape of solute 2.

Function/Subroutine Documentation

eschk()

subroutine eschk	(	type ( geometry ), intent(in)	geom,
		real ( kind=8 ), intent(in)	dtnow,
		real ( kind=4 ), intent(in)	disto4,
		real ( kind=4 ), intent(in)	dist4,
		real ( kind=8 ), intent(in)	dm,
		logical, intent(out)	escape
	)

Check if protein 2 escapes.
It escapes at the c-surface or on z crteria if box.
Called after the BD move.

Parameters

geom	: instance of mod_geometry
dtnow	: instantaneous value of the timestep
disto4	: distance before the BD move
dist4	: distance to test
dm	: translational diffusion coeff.
escape	: return if escape or not

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