[gmx-users] solvent for dehydratation
christoph.freudenberger at chemie.uni-ulm.de
Wed Jul 16 12:54:01 CEST 2003
Andrey V Golovin wrote:
> Hello Christoph,
> Wednesday, July 16, 2003, 1:24:18 PM, you wrote:
> CF> Why not just do what you pointed out yourself.
> CF> take teh water out and replace it by a non-h-bonding solvent? Isn't
> CF> there a box of decane (IIRC) in $GMXDATA/top?
> I have only 64 dppc bilayer so the cell is small may be it is better use the
> heptane box from http://www.gromacs.org/topologies/molecules.php.
what ever. You might also whant to try the CHnCl4-n or even MeCN or
DMSO from the that site.
The choice of solvent depends on what you want expect from
the simulation, I'd say.
Abt. Organische Chemie I AK Siehl - Uni Ulm -Tel: ++49-731-502-2785
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