[gmx-users] g_rmsdist ignores -equiv option

[sebastian.buchenberg]

Dear Users,

the option -equiv in the g_rmsdist tool is completely ignored. The
output in the noe.dat is same with and without the -equiv input.

For example i specify in the equiv.dat:
   
    2 PRO HG1 2 PRO HG2
 
and get in the noe.dat in one line:

    8 15 HG1 PRO 2 13 25 H LYS 3 0.506 0.499 65 1 ==

and in a second line and:

    9 16 HG2 PRO 2 13 25 H LYS 3 0.504 0.500 64 1 ==

which should, with the specified input look like:

    8 15 HG* PRO 2 13 25 H LYS 3 0.505 0.499 65 1 ==

for a unspecified HG.

The way i am using g_rmsdist (Version 4.6.3) is as follows:

g_rmsdist_gpu -f XXX.xtc -s XXX.tpr -n noe.ndx -noe noe.dat -max 0.7 -b
50000 -equiv equiv.dat

In the noe.ndx file if have only the H atoms in one single index.
I am not sure if the is a buck or if i do something terribly wrong.

Best,

Sebastian