Update of bug #11454 (project relax): Priority: 5 - Normal => 7 - High _______________________________________________________ Follow-up Comment #3: Hi, I had a look at some "final" run with 500 simulations and found out something. The simulations are affected by this break of the minimise() function when encountering model "m0"... See, for example, errors for S2 for residues before residue 218 (for which "m0" was chosen) and after this residue. Before the residue, errors in S2 are fine, but after they are excessively small... ============================== ... 216 val 1 error N m7 ... 0.031361478644779991 217 thr 1 error N m7 ... 0.038211292618960502 218 gly 1 error N m0 ... None 219 asn 1 error N m1 ... 1.112698441354078e-15 220 leu 1 error N m3 ... 3.2268254799268261e-15 ... ============================== If we have a look at some simulations, for example simulations 1, 2 and 3 : ============================== ... 216 val 0 sim_1 N m7 ... 0.78494175630280139 217 thr 0 sim_1 N m7 ... 0.82059932724210649 218 gly 0 sim_1 N m0 ... None 219 asn 0 sim_1 N m1 ... 0.9225077650606851 220 leu 0 sim_1 N m3 ... 0.84861925081698242 ... 216 val 1 sim_2 N m7 ... 0.81063701088779105 217 thr 1 sim_2 N m7 ... 0.8206973815627201 218 gly 1 sim_2 N m0 ... None 219 asn 1 sim_2 N m1 ... 0.9225077650606851 220 leu 1 sim_2 N m3 ... 0.84861925081698242 ... 216 val 1 sim_3 N m7 ... 0.83600457272281326 217 thr 1 sim_3 N m7 ... 0.81752904637249857 218 gly 1 sim_3 N m0 ... None 219 asn 1 sim_3 N m1 ... 0.9225077650606851 220 leu 1 sim_3 N m3 ... 0.84861925081698242 ... ============================== we see that simulated values vary for residues before 218 (with model "m0"), but never vary (obviously are not simulated) for residues following this first instance of model "m0" in the sequence. This is a serious bug. _______________________________________________________ Reply to this item at: <http://gna.org/bugs/?11454> _______________________________________________ Message sent via/by Gna! http://gna.org/