[gmx-users] Re: deshuf.ndx doesn't work for forces?

Mark Abraham Mark.Abraham at anu.edu.au
Fri Jan 25 01:42:24 CET 2008

Chris Neale wrote:
> My apologies, The commands should have been:
> trjconv -f a.trr -o b.trr
> gmxdump -f a.trr > a.dump
> gmxdump -f b.trr > b.dump
> diff a.dump b.dump > ab.diff

Better still

trjconv -f a.trr -o b.trr
gmxcheck -f a.trr -f2 b.trr > ab.diff

Similar goes for .tpr or .edr files.


More information about the gromacs.org_gmx-users mailing list