[gmx-users] Is there any bug in gromacs v3.3 g_order analysis tool?

[priyanka srivastava]

Dear gromacs users,

I am doing a lipid-bilayer simulation using gromacs
3.3 version. While calculating the order parameters,
although I am having a hard time.

When I issue the following command:

g_order -f lb.trr -s lb.tpr -n sn2.ndx -b 0 -e 30

I get the following output:

trn version: GMX_trn_file (single precision)
Reading frame       0 time    0.000   
Reading frame       5 time   25.000

i.e. 5 frames are missing.

If, I change -e to 40 then I get the correct results:

trn version: GMX_trn_file (single precision)
Reading frame       0 time    0.000   
Last frame          8 time   40.000

Also, if I issue g_order with -b 0, -e 100, output is:

trn version: GMX_trn_file (single precision)
Reading frame       0 time    0.000   
Reading frame      10 time   50.000

i.e. 10 frames are missing.

But if I change -e from 100 to 105 then surprisingly
agin I get the correct result:

trn version: GMX_trn_file (single precision)
Reading frame       0 time    0.000   
Last frame         20 time  100.000

Is there any problem with the -b, -e flags or am I
doing something wrong somewhere?  Has anyone ever
encountered a similar kind of problem?


Kindly suggest me something,
eagerly waiting for the reply,
Pri...

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