read_eff_charges.f90 File Reference

Functions/Subroutines
subroutine	read_eff_charges (o_sogrid, filename, qtot)
	Read effective charges from file.

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

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Read the effective charges

Function/Subroutine Documentation

read_eff_charges()

subroutine read_eff_charges	(	type ( sogrid ), intent(inout)	o_sogrid,
		character*128, intent(in)	filename,
		real ( kind=8 ), intent(inout)	qtot
	)

Read effective charges from file.

Fill arrays position_charge and charge_grid of sogrid

Parameters

o_sogrid	: instance of sogrid
filename	: name of the file
qtot	: total charge read from the file

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