[gmx-users] density calculation of genbox

Tobias Unruh Tobias.Unruh at frm2.tum.de
Thu Mar 6 14:48:09 CET 2008


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 regards


Tobias Unruh
TU Muenchen, FRM-II
85747 Garching, Germany

More information about the gromacs.org_gmx-users mailing list