[gmx-users] box of methanol

[Anton Feenstra]

Luca Monticelli wrote:
> 
> Hi all,
> 
> does anybody have a(n) (equilibrated)
> box of methanol and/or water/methanol
> mixture? I couldn't find any on gromacs
> web site.

Water is a good starting point for equlibrating methanol: simply
replace one hydrogen in the water by a CH3 united atom particle,
and then use editconf to scale your box to the approximate right
density (option -density), then em and some equil md...

-- 
Groetjes,

Anton
 ________ ___________________________________________________________
|        | Anton Feenstra                                            |
| .      | Dept. of Pharmacochemistry - Vrije Universiteit Amsterdam |
| |----  | De Boelelaan 1083 - 1081 HV Amsterdam - The Netherlands   |
| |----  | Tel: +31 20 44 47608 - Fax: +31 20 44 47610               |
| ' __   | Feenstra at chem.vu.nl - http://www.chem.vu.nl/afdelingen/FAR|
|  /  \  |-----------------------------------------------------------|
| (    ) | Dept. of Biophysical Chemistry - University of Groningen  |
|  \__/  | Nijenborgh 4 - 9747 AG Groningen - The Netherlands        |
|   __   | Tel +31 50 363 4327 - Fax +31 50 363 4800                 |
|  /  \  | K.A.Feenstra at chem.rug.nl - http://md.chem.rug.nl/~anton   |
| (    ) |-----------------------------------------------------------|
|  \__/  | "Baseball Heroes Only" (P.J. Harvey)                      |
|________|___________________________________________________________|