mod_compute_pmf.f90 File Reference

Modules
module	mod_compute_pmf

Functions/Subroutines
subroutine	mod_compute_pmf::main_pmf (tab_protein, param_force_energy, mentx, menty, mentth, mentfi, mentom, ent, surf_atoms, charge_points, cmx, dx, dy, dt, erotnorm, energymin, irtst, ds, dz, wz, pz, sz, dist, dummy_array, param_metaldesolv, type_calc, o_complexes)
	Main subroutine to compute the pmf in each dZ distance above the surface. Called by MainLoop_sda_energy.f90.
subroutine	mod_compute_pmf::comp_pmf (ent, mentth, mentfi, mentom, mentx, menty, ds, wz, pz, sz, erotnorm, istp)
	Subroutine to compute the pmf value for a given z above the surface. rotational and translation configurational distributions c and write occupation map (translational and rotational) norm to 1; dV=dT*dz- 3-dimentional space volume = zmax*4pi.
subroutine	mod_compute_pmf::rotation_pmf (rot, rotentfi, rotentth, rotentom)
	compute the rotation matrix for a given set of angles.
subroutine	mod_compute_pmf::update_rotation_pmf (prot2, matrix_rot, surf_atoms, charge_points)
	get new protein axis and atoms coordinate after rotation and update.

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 for the computation of PMF on