[gmx-developers] bug in gmx_rmsdist.c

[Carlo Camilloni]

Dear Gromacs Developers,

I think there is a bug in gmx_rmsdist in the noe_calculation, in particular around line 755:

the code is
      temp1_3 = pow(dtot1_3[i][j]/nframes,-1.0/3.0);
      temp1_6 = pow(dtot1_6[i][j]/nframes,-1.0/6.0);
while it should be:
      temp1_3 = pow(dtot1_3[i][j]/(nframes+1.),-1.0/3.0);
      temp1_6 = pow(dtot1_6[i][j]/(nframes+1.),-1.0/6.0);

just test it with a trajectory of two frames to see it.

Best,
Carlo