Subject: Looking for a Code to Solvate Molecules

From: Wibke Sudholt <[email-masked]>
Date: Mon, 3 Apr 2000 14:59:00 +0200

Dear CCLers,

I am looking for a program (preferably freeware Fortran code) which is capable
of the following (or parts of it):
* reads in the xyz coordinates of a solute molecule and reads in the xyz
coordinates of an (arbitrary, not only water) solvent molecule
* generates xyz coordinates of a cubic box filled with the solute molecule
surrounded by some kind of random mixture of solvent molecules (needs not to
be equilibrated or may have some order left)
* controles the size of the system by density, box size, number of solvent
molecules etc.
I have checked the internet with no success, as most of such programs can only
handle water or need predefined boxes filled with solvent molecules (programs
which generate those would also be a help).

Is anybody out there aware of such a program and willing to share his/her
code/knowledge with me?

Thank you very much in advance for your help

Wibke Sudholt
Institute of Theoretical Chemistry
Heinrich-Heine-University
Duesseldorf, Germany
[email-masked]

---

From: Rick Venable <[email-masked]>
Date: Mon, 3 Apr 2000 13:38:57 -0400 (EDT)

I have some CHARMM scripts I've developed for solvating within any
orthorhombic shape (square corners), which I can provide if you are
interested in them.  I've also recently developed generalized scripts
for adding ions to the resulting box, by replacing selected water
molecules. 

On Mon, 3 Apr 2000, Wibke Sudholt wrote:
> -= This is automatically added to each message by mailing script =-
> [email-masked] -- To Everybody    |   [email-masked] -- To Admins
> [email-masked] -- HELP CHEMISTRY or HELP SEARCH
> [email-masked] -- archive search    |    Gopher: gopher.ccl.net 70
> Ftp: ftp.ccl.net  |  WWW: http://www.ccl.net/chemistry/   | Jan: [email-masked]
> 
> 
> 
> 
> 
> 

Rick Venable                  =====\     |=|    "Eschew Obfuscation"
FDA/CBER Biophysics Lab       |____/     |=|
Bethesda, MD  U.S.A.          |   \    / |=|  ( Not an official statement or
[email-masked]          |    \  /  |=|    position of the FDA; for that,
[email-masked]              \/   |=|    see   http://www.fda.gov  )