[gmx-users] box of methanol

Anton Feenstra feenstra at chem.vu.nl
Mon Jul 15 12:06:58 CEST 2002


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 |
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