Re: [gmx-users] density calculation of genbox

Mark, thank you for reply! In the output file of genbox the 'right' box size is written: 8.8 8.8 8.8 Tobias On Fri, 7 Mar 2008, Mark Abraham wrote: Tobias Unruh wrote: Hi, I created a box (8.8 x 8.8 x 8.8 nm^3 = 681.472 nm^3) of 722 alkane (C32H66) molecules (molecular w

Re: [gmx-users] density calculation of genbox

Tobias Unruh wrote: Hi, 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 su

[gmx-users] density calculation of genbox

Hi, 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? Best rega