[gmx-users] TIP5P box density

David van der Spoel spoel at xray.bmc.uu.se
Thu Feb 17 21:19:30 CET 2005

On Thu, 17 Feb 2005 ygao at phase1.unl.edu wrote:

>I solvated my molecule into SPC216.gro, the density is 988 g/l, close to
>1000 g/l. This result is reasonable. But when I solvate with tip5p.gro,
>the density becomes 1700 g/l, as I know, the tip5p.gro is equilibrated at
>300K, why it is not close to 1000 g/l? How can I solve this problem?
It's probably due to the name of the lone pair particles (OL) they are 
counted as oxygen. If you do an MD run it will compute the correct density 
which should be near 1000 g/l.

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David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596,  	75124 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://xray.bmc.uu.se/~spoel

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