Monte Carlo Minimization Routine ???

Jim Kress jimkress at kressworks.com
Thu Oct 14 21:47:08 EST 1999


http://dasher.wustl.edu/tinker/

--
Jim

Check out my web site  http://www.kressworks.com/
It'll blow your mind (politically), stimulate your senses (artistically)
and provide scientific insights that boggle the mind!

Ryan D. Alexander <ryanalex at lamar.colostate.edu> wrote in message
news:3800F279.AD543BD3 at lamar.colostate.edu...
> In attempting to model chromosomes packed within a nucleus, I've decided
that I
> need a type of Monte Carlo Minimization routine.  Scouring the Web has
turned up
> little in the way progress, so I've turned to you all in NG-Land...
>
> Essentially I'm looking for an algorithm (in Fortran 77/90, preferably)
where I
> may enter a set of initial cartesian coordinates, the associated radii for
each
> "chromosome," and an objective function (i.e. Lennard-Jones potential
> function).  Let the program calculate the value of my objective function,
Monte
> Carlo (smartly) to re-position the chromosomes, recalculate the potential,
etc.,
> etc. until the function value is minimized.
>
> Anyone's help (books, articles, URL's) would be greatly appreciated!!  If
anyone
> in the realm of molecular dynamics, or packing theory (of non-uniform
shapes)
> have any ideas, I'd obviously welcome them as well.
>
> Thanks in advance... (oh & as this is probably not of general interest to
these
> ng's please just e-mail me directly if you'd like)
> -- Ryan D. Alexander
> =========================================================
> Ryan D. Alexander, CSU-LBNL NSCORT Ph.D. Trainee
> Colorado State Univ., Dept. of Radiological Health Sciences
> E-mail: ryanalex at lamar.colostate.edu
> Office Ph: 970-491-0520, Dept. Fax: 970-491-0623
> =========================================================
>
>





More information about the Molmodel mailing list