[gmx-users] g_polystat sorts the eigen vector
iitdckc at gmail.com
Thu Jul 3 11:45:47 CEST 2014
Dear gmx users,
In my previous mail, please read eigen vectors as eigen values.
The command used was
$echo 3 | g_polystat -s md0-1.tpr -f traj.xtc -b 500000 -n poly.ndx -o 3.xvg
I am using v4.6.3.
Sorry for the misleading information.
On Thu, Jul 3, 2014 at 2:35 AM, Chandan Choudhury <iitdckc at gmail.com> wrote:
> Dear gmx users,
> The g_polystat tool arranges the Rg eigen vectors in the descending order.
> We cannot see how a particular eigen vector (one along the X-axis) varies
> with time. We can obviously comment the section of the g_polystat code to
> avoid the sorting. Is there a reason, why do we sort the eigen vectors? It
> would be helpful if someone help me to understand this.
> Chandan Kumar Choudhury
> National Chemical Laboratory, Pune
Chandan Kumar Choudhury
National Chemical Laboratory, Pune
More information about the gromacs.org_gmx-users