[gmx-users] density calculation of genbox
Mark.Abraham at anu.edu.au
Thu Mar 6 17:14:43 CET 2008
Tobias Unruh wrote:
> I created a box (8.8 x 8.8 x 8.8 nm^3 = 681.472 nm^3) of 722 alkane
> (C32H66) molecules (molecular weight: 450.88 g/mol). This gives a
> density of 793.23 g/l. But genbox calculates 743.576 g/l. The atom
> masses and numbers of atoms are ok in the input .gro file.
> Some suggestions?
Check the final line of your .gro file for the actual box sizes.
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