[gmx-users] solvent for dehydratation

Christoph Freudenberger christoph.freudenberger at chemie.uni-ulm.de
Wed Jul 16 11:25:02 CEST 2003

Andrey V Golovin wrote:
> Hello David,
> Tuesday, July 15, 2003, 8:34:55 PM, you wrote:
> D> On Tue, 2003-07-15 at 17:56, Andrey V Golovin wrote:
>>>Hello All.
>>>I am going simulate dehydrated bilayer. So I have hydrated bilayer and
>>>idea is to change water to some non-h-bonding solvent. So could someone
>>>advise me what to choose?
> D> wHY not just take it out if that's what you want anyway? 
> Actually i need the same pressure in the same volume.
Why not just do what you pointed out yourself.
take teh water out and replace it by a non-h-bonding solvent? Isn't
there a box of decane (IIRC) in $GMXDATA/top?

> Yes change charges to zero is that way i think about... but why is it
> quite aggressive?
The properties of the new "water" would change unpredictably. Definitly
it will not give the same pressure in the same volume.

Christoph Freudenberger
Abt. Organische Chemie I AK Siehl - Uni Ulm -Tel: ++49-731-502-2785

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