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

[David van der Spoel]

A.Rzepiela wrote:
> 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 ?
> 
probably laziness. maybe you supply a fix :).

> Greetings
> Andrzej Rzepiela
> 
> 
> 
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-- 
David van der Spoel, Ph.D., Professor of Biology
Molec. Biophys. group, Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone:	+46184714205. Fax: +4618511755.
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://folding.bmc.uu.se