Dear Peter,
For the tests I was doing, I was using 500 Monte Carlo simulations.
Are the errors in the file attached to https://gna.org/task/?7180
those which are different? 500 sims should be sufficient for accuracy
to a few decimal places. The steps you describe are the same as what
relax does. It's a bit strange that there are differences. The Monte
Carlo sims in the PDC and relax, if using the same peak heights and
errors should converge to the same results. Do you have another PDC
file with error that I can used to re-run MC sims? The values and
errors I obtain from the latest file is below.
Regards,
Edward
# mol_name res_num res_name spin_num spin_name value
error
None 2 Gln None N
2.1931543671 0.0150953094197
None 3 Ile None N
2.33146407173 0.0160577446857
None 4 Phe None N
2.3482964848 0.019713488727
None 5 Val None N
2.2490812645 0.0164275028474
None 6 Lys None N
2.27941978889 0.015118434456
None 7 Thr None N
2.21973220186 0.0142724888389
None 8 Leu None N
2.24024670209 0.0220723067644
None 9 Thr None N
1.9682398599 0.0320202880659
None 10 Gly None N
2.08801972269 0.0133512466715
None 11 Lys None N
1.99776427143 0.0119683402446
None 12 Thr None N
2.16448623389 0.0174891646325
None 13 Ile None N
2.27255388183 0.0203045621019
None 14 Thr None N
2.19928611083 0.0137179789481
None 15 Leu None N
2.27943290864 0.01841703596
None 16 Glu None N
2.08711900135 0.0110867843226
None 17 Val None N
2.28472626854 0.0149813716965
None 18 Glu None N
2.10803348086 0.0165871439247
None 20 Ser None N
2.24335721396 0.0136423661701
None 21 Asp None N
2.3491468761 0.0123466109271
None 22 Thr None N
2.27508355307 0.0179254994426
None 23 Ile None N
2.46729511309 0.022032166148
None 25 Asn None N
2.39562318634 0.0182835550536
None 26 Val None N
2.13340147848 0.0124491345714
None 27 Lys None N
2.36258684463 0.021452496764
None 28 Ala None N
2.38480717279 0.0167515948037
None 29 Lys None N
2.32696831127 0.0186312168945
None 30 Thr None N
2.42063807895 0.016486280768
None 31 Gln None N
2.37225963882 0.0145645530678
None 32 Asp None N
2.34327154101 0.0141218929004
None 33 Lys None N
2.1927627806 0.0133120293255
None 34 Glu None N
2.23809535599 0.0144347657445
None 35 Gly None N
2.2461346515 0.0122274121117
None 36 Ile None N
1.99122925973 0.010910732682
None 39 Asp None N
2.29368330103 0.0126561091892
None 40 Gln None N
2.25464084772 0.0146681195393
None 41 Gln None N
2.22441709558 0.0180042863108
None 42 Arg None N
2.28040886598 0.0226407473358
None 43 Leu None N
2.17231047053 0.0237437949291
None 44 Ile None N
2.27954369008 0.0201909508149
None 45 Phe None N
2.26618944243 0.0208950941528
None 46 Ala None N
2.17293180472 0.0496094013897
None 47 Gly None N
2.19171718851 0.0143718164149
None 48 Lys None N
2.20180904452 0.0159731114836
None 49 Gln None N
2.11417079383 0.0137897460469
None 50 Leu None N
2.24457803209 0.0193730177104
None 51 Glu None N
2.13348726698 0.0178416908891
None 52 Asp None N
2.0460014256 0.0130027410002
None 54 Arg None N
2.19214984513 0.0173101801326
None 55 Thr None N
2.27509231624 0.0229093320248
None 56 Leu None N
2.36912374644 0.0178696073777
None 57 Ser None N
2.29814984784 0.0129737044328
None 58 Asp None N
2.37723175535 0.0159530364094
None 59 Tyr None N
2.22560065336 0.0147756564606
None 60 Asn None N
2.28460144064 0.0121672447449
None 61 Ile None N
2.34228508004 0.0180155615894
None 62 Gln None N
1.97375590837 0.0127517602123
None 63 Lys None N
2.16513054478 0.00997271942879
None 64 Glu None N
2.31915705344 0.0199426460098
None 65 Ser None N
2.18919504068 0.0149076372426
None 66 Thr None N
2.1815681959 0.0155283232121
None 67 Leu None N
2.26786646063 0.0200115697764
None 68 His None N
2.24651038599 0.0204872753534
None 69 Leu None N
2.24847954259 0.0171435701978
None 70 Val None N
2.31549239579 0.0204085987616
None 71 Leu None N
2.17566168322 0.0141512899583
None 72 Arg None N
2.1637210197 0.0124881076678
None 73 Leu None N
1.85663248042 0.00972554000058
None 74 Arg None N
1.61255064461 0.0109491376192
None 75 Gly None N
1.16260116356 0.0127191083108
None 76 Gly None N
0.763062241201 0.00312485609259
Re: Addition of PDC support to relax 1.3.10 and an inconsistency in the error calculation.