[gmx-users] Box Vectors in .gro file

Hardy, Adam ah259 at hw.ac.uk
Wed Sep 24 17:19:32 CEST 2014

Dear all,

I'm trying to set up a simulation which uses a parallelepiped box. The trouble I'm having is I don't quite understand the notation used to describe it in the .gro file.

I have read the detail here: http://manual.gromacs.org/current/online/gro.html but it's not quite enough for me.

I am sure it's some sort of standard notation but I've not come across before and every time I go searching for "box vectors" or similar I just get a lot of pages about cardboard vector art.

Could someone give an explanation or point me to somewhere I can learn about this?


Adam Hardy
PhD Student
School of Engineering and Physical Sciences
Heriot-Watt University
Edinburgh EH14 4AS, UK

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