[gmx-users] g_sorient HELP!!!

[Ilya Chorny]

Hello All

I great a gro file that looks like this

test
4
    1ARR    ARR    1   1.750   2.500   2.500  0.0000  0.0000  0.0000
    2SOL     OW    2   1.850   2.500   2.500  0.6290  0.3015 -0.0304
    2SOL    HW1    3   1.900   2.550   2.500  0.8230 -0.5734  2.1610
    2SOL    HW2    4   1.900   2.450   2.500  -0.2208  2.6625 -0.1271

Then I run 

g_soreint -f test -s test.gro

The results I get for sori.xvg are

@    title "Solvent orientation between 0 and 0.5 nm"
@    xaxis  label "Angle"
@    yaxis  label "Number"
@TYPE xy
@ subtitle "average shell size 0.0 molecules"

4.5 nan 0.0784591
13.5 nan 0.233445
22.5 nan 0.382683
31.5 nan 0.522499
40.5 nan 0.649448
49.5 nan 0.760406
58.5 nan 0.85264
67.5 nan 0.92388
76.5 nan 0.97237
85.5 nan 0.996917
94.5 nan 0.996917
103.5 nan 0.97237
112.5 nan 0.92388
121.5 nan 0.85264
130.5 nan 0.760406
139.5 nan 0.649448
148.5 nan 0.522499
157.5 nan 0.382683
166.5 nan 0.233445
175.5 nan 0.0784591

What is going on? I should not have a distibution.

Thanks


Ilya