analyze_subroutines.f90 File Reference

Modules
module	analyze_subroutines
	Module containing several subroutines that are used in other tools.

Functions/Subroutines
subroutine	analyze_subroutines::prepare_read_traj (traj, traj_file_i, trajf, tot_nlines)
	Small subroutine that helps in preparing the data for reading in a trajectory, and reading the header. More...
subroutine	analyze_subroutines::cluster_listcomplexe (this, basecl, prot_type, position, orient_x, orient_y, array_energy, array_integer, list_atom_surf_fixed)
	Creating clusters of complexes, based on RMSD. More...
subroutine	analyze_subroutines::rmsd (rm2, prot, coords1, com2, orientX2, orientY2)
	Calculate real, all-atom RMSD between two solutes (here, for simplicity, only the solvent accessible atoms are used) More...

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

---

module for tools