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.
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