[gmx-users] Configurational bias Monte Carlo

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


Hello,

    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



More information about the gromacs.org_gmx-users mailing list