SIMUFLEX

Version 4, March 2013

J. Garcia de la Torre, J.G. Hernandez, A. Ortega, R. Rodriguez Schmidt, M.X. Fernandes, H.E. Perez Sanchez and R. Pamies, "SIMUFLEX: Algorithms and Tools for Simulation of the Conformation and Dynamics of Flexible Molecules and Nanoparticles in Dilute Solution" J. Chem. Theor. Comput. 5, 2606-2618 (2009).

A computer programs suite, SIMUFLEX, has been constructed for the calculation of solution properties of flexible macromolecules modeled as bead-and-connector models of arbitrary topology. The suite consists mainly of two independent programs. BROWFLEX generates the macromolecular trajectory using Brownian dynamics simulation with full consideration of hydrodynamic interactions. ANAFLEX analyzes the trajectory to get solution properties of the macromolecule in a variety of modes, including steady-state conditions, time-dependent properties, calculation of important correlation functions, and even makes "movies" that visualize the trajectory.

For more details, see the BROWFLEX and ANAFLEX User Guides

 

Files for download:

FILE

TYPE

DESCRIPTION

distrib-simuflex-4b.zip

WinZip

All the files in a compressed folder

simuflex-4b-contents.txt

ASCII

List of contents of the Zip folder

browflex-4b.pdf

PDF

SIMUFLEX User Guide

anaflex-3b.pdf

PDF

ANAFLEX User Guide


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