[gmx-users] g_bond No distribution... error

[A.Rzepiela]

Dear Users

In the gmx_bond.c maximal distance ( 2 A ) between two bonded atoms is 
hardcoded ( lines 137: 141)

           if (blen == -1) {
             b0 = 0;
             b1 = 0.2;
             db = (b1-b0)/MAXTAB;
           }
so if one wants to compute distribution  for CG molecule, program 
crashes with error:

Fatal error:
  No distribution... (i0 = 999, i1 = 1)? ? ! ! ? !

The work-around is to use option -blen and -tol, and give  average, 
that is computed correctly and displayed before the crash (or increase 
this value).

The final values of distribution are multiplyed by 5000 (1/db) on line 
204. Why ?

Greetings
Andrzej Rzepiela