[gmx-users] problem in g_rdf using only x and y

Berk Hess gmx3 at hotmail.com
Tue Feb 23 16:47:43 CET 2010


I fixed this bug in 4.0.7.


From: regafan at hotmail.com
To: gmx-users at gromacs.org
Date: Tue, 23 Feb 2010 15:40:07 +0000
Subject: [gmx-users] problem in g_rdf using only x and y

I am trying to calculate g_rdf using only the x and y components of the distance (gromacs 4.0.4):

g_rdf -f trajectory.xtc -s production1.tpr -n index.ndx -o rdf_Na_xy.xvg -com -norm -pbc -xy and the calculations stays at the window:

Select a group: 1
Selected 1: 'UNK'
Select a group: 4
Selected 4: 'Na'
Reading frame       0 time    0.000   

for days...(I had to kill it after 4 days).

Using the same order without -xy takes only 10 minutes.

Is there anything wrong with the commands I am using? Or maybe is there a bug in the -xy option?

Thank you very much for your help, in advance.

Best wishes,

Rebeca Garcia.
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