gmx msd cannot output two xvg files as suggested by command line option - Redmine #3284
#request to fix msd xvg output behaviour
When using -mol and -o in gmx msd simulatneously, only the xvg files
related to the -mol option are output and not the file related to the -o
option.
We should either warn about the clashing command line options, or enable
output of both.
Here is the original related user mail
hi, when i am using the command
gmx msd -f prd.xtc -n il.ndx -s out3.tpr -mol -o msd.xvg
after that choosing a group the following line is coming.
Select a group to calculate mean squared displacement for:
Group 0 ( System) has 5616 elements
Group 1 ( Other) has 5616 elements
Group 2 ( c2) has 2376 elements
Group 3 ( ntf2) has 3240 elements
Group 4 ( N) has 216 elements
Group 5 ( N) has 216 elements
Select a group: 3
Selected 3: 'ntf2'
Split group of 3240 atoms into 216 molecules
Reading frame 5000 time 20000.000 Killed
and i cant get the msd file any suggestion regarding this??
thank you
(from redmine: issue id 3284, created on 2020-01-08 by cblau)