[gmx-users] last line in .gro file

Justin A. Lemkul jalemkul at vt.edu
Tue Feb 2 17:26:26 CET 2010

Vishal Agarwal wrote:
> Dear gmx-users,
> I am new to GROMACS. Can anyone tell me what does the last line in .gro 
> file stands for ?
> The manual mentions
> "box[X][X],box[Y][Y],box[Z][Z],
> box[X][Y],box[X][Z],box[Y][X],box[Y][Z],box[Z][X],box[Z][Y]"
> Can anyone explain what each of these mean in terms of cell parameters ?

The last line contains the box vectors.  Specifics in terms of unit cell 
geometry are given in the manual, Table 3.1 and section 3.2.1.


> Thanks,
> vishal


Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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