[gmx-users] Thermodynamic State of SPC/E bulk water, by genbox

[David van der Spoel]

On 2010-06-18 18.24, Sikandar Mashayak wrote:
> Hi
>
> When a bulk SPC/E water box(.gro) is created using the command "genbox
> -cs spc216.gro -box 4.0 4.0 4.0", what is the thermodynamic condition of
> water?
>
> Is it 300K at 1atm?
>
> thanks
> sikandar
>
No. You have to equilibrate because the box is not completely full.

-- 
David van der Spoel, Ph.D., Professor of Biology
Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone:	+46184714205.
spoel at xray.bmc.uu.se    http://folding.bmc.uu.se