[gmx-users] cant compute msd
Devargya Chakraborty
devargyachakraborty.kgp at gmail.com
Wed Jan 8 11:12:08 CET 2020
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
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