[gmx-users] Configurational bias Monte Carlo

Benjamin Haley bhaley at purdue.edu
Fri Jun 1 18:10:42 CEST 2012


    I have found the excellent documentation for creating polymer
chains in GROMACS.  I want to create several chains and pack
them into a volume, adjusting torsion angles to minimize
interactions with other chains (and self-interaction within a chain).
One method for doing this is the configurational bias Monte Carlo
sampling.  Can this (or something similar) be done in GROMACS?

Thank you!
Ben Haley
Purdue University

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