What Dave said is accurate, but I've thought about this before and there's
a potential solution. If you are familiar with the C programming language,
it is possible to construct a MC program written in the NAB programming
language (which looks very much like C, but has useful pre-defined data
types and routines useful for molecular modeling). NAB should make it much
easier to create your own MC program that does exactly what you want it to
do, as long as it will properly handle the systems the way you want (i.e.,
there is no code for PME in NAB).
HTH,
Jason
On Fri, Jun 1, 2012 at 12:19 PM, Benjamin Haley <bhaley.purdue.edu> wrote:
> Hello,
>
> I want to create polymer 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 AMBER?
>
> Thank you!
> Ben Haley
> Purdue University
>
> --
> ======================================================================
> Benjamin P. Haley, Purdue University bhaley.purdue.edu 765-494-0276
> Software Engineer, HUBzero, Rosen Center for Advanced Computing
> Scientist, Center for Predictive Materials Modeling and Simulation
> ======================================================================
>
>
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>
--
Jason M. Swails
Quantum Theory Project,
University of Florida
Ph.D. Candidate
352-392-4032
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Received on Fri Jun 01 2012 - 10:30:03 PDT
