Re: CCL:decane

[Rick Venable <rvenable' at \`deimos.cber.nih.gov>]

It's not so hard to make one.
 o run Langevin or Monte Carlo on a single decane
 o randomly sample saved coords and place them on an oversized grid
 o apply periodic bondary conditions, and run some const P dynamics
 If you allow a little extra space between molecules and then use const P
 to adjust your box size, it is fairly straightforward and trouble free.
 I just did this to make an octane box myself using CHARMM.
 On Thu, 15 Jun 2000, Marcos Villarreal wrote:
 >          were could I find an equilibrated box of decane (all or united
 > atom)  to perform a molecular dynamics?
 --
 Rick Venable                  =====\     |=|    "Eschew Obfuscation"
 FDA/CBER Biophysics Lab       |____/     |=|
 Bethesda, MD  U.S.A.          |   \    / |=|  ( Not an official statement or
 Rick_Venable' at \`nih.gov          |    \  /  |=|    position of the FDA; for
 that,
 rvenable' at \`speakeasy.org              \/   |=|    see   http://www.fda.gov  )