[gmx-users] folding of coordinates in trajectory files

Mark Abraham Mark.Abraham at anu.edu.au
Mon Mar 5 17:43:47 CET 2012

On 6/03/2012 2:59 AM, Gavin Melaugh wrote:
> Hi All
> I was wondering. I assume gromacs writes folded coordinates in the
> trajectory files. If so
> does it use
> rx(i) = rx(i) -boxl *nint(rx(i) / boxl)
> to fold the coordinates at each step?
> and where does it define the origin (0,0,0)

GROMACS suits itself, and I don't believe there is a simple way to write 
what down what it produces.


More information about the gromacs.org_gmx-users mailing list