[gmx-users] Thermodynamic State of SPC/E bulk water, by genbox
David van der Spoel
spoel at xray.bmc.uu.se
Fri Jun 18 19:20:20 CEST 2010
On 2010-06-18 18.24, Sikandar Mashayak wrote:
> 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
> Is it 300K at 1atm?
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
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