[gmx-developers] bug in gmx_rmsdist.c

Carlo Camilloni carlo.camilloni at gmail.com
Thu Oct 25 12:37:14 CEST 2012

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.


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