[gmx-users] Configurational bias Monte Carlo
lara.bunte at yahoo.de
Fri Jun 1 18:28:08 CEST 2012
>Monte Carlo methods in GROMACS 5.0.
Thats cool, when will GROMACS 5.0 be released?
----- Ursprüngliche Message -----
Von: Michael Shirts <mrshirts at gmail.com>
An: Discussion list for GROMACS users <gmx-users at gromacs.org>
Gesendet: 18:24 Freitag, 1.Juni 2012
Betreff: Re: [gmx-users] Configurational bias Monte Carlo
There's a fair amount of interest for more general support for Monte
Carlo methods in GROMACS 5.0. However, there is no any current
support for configuration bias Monte Carlo (or any other kind of MC)
currently in the code.
On Fri, Jun 1, 2012 at 12:10 PM, Benjamin Haley <bhaley at purdue.edu> wrote:
> 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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