[gmx-users] crashed run
shiva birgani
sh.birgani at gmail.com
Thu Dec 9 15:59:03 CET 2010
Dear friends
Thanks for help
I did what you said. but now I have another question.
why when I compute RMSD, there is a turbulence in the digits between two MD
runs (MD1 & MD2)?
Along 10nS RMSD values increase but after that in continued MD RMSD values
start with lower digits. So the obtained RMSD plot has turbulence in the gap
between two MD.
how can I solve this problem?
to clear this question I put the RMSD values of some frames below:
0.0000000 0.2210472
0.0100000 0.2029170
0.0200000 0.2312521
0.0300000 0.2153534
0.0400000 0.2236744
0.0500000 0.2186773
0.0600000 0.2058581
0.0700000 0.2236195
0.0800000 0.2124665
0.0900000 0.1984987
0.1000000 0.2133160
0.1100000 0.2032684
0.1200000 0.2185176
0.1300000 0.2375279
0.1400000 0.2209899
0.1500000 0.2517494
0.1600000 0.2250047
0.1700000 0.2311087
0.1800000 0.2404595
0.1900000 0.2289306
0.2000000 0.2239618
.
.
.
5.0000000 0.1890597
5.0100002 0.1890515
5.0200005 0.2006893
5.0300002 0.1972803
5.0400004 0.1982047
5.0500002 0.1675302
5.0600004 0.1850004
5.0700002 0.1860897
5.0800004 0.2052469
5.0900002 0.1921552
5.1000004 0.2011560
5.1100001 0.1885858
5.1200004 0.2002560
5.1300001 0.1740426
5.1400003 0.1723358
5.1500006 0.1674020
5.1600008 0.1726498
5.1700006 0.1708745
5.1800008 0.1729662
5.1900005 0.1796937
5.2000008 0.1865102
.
.
9.0000000 0.1759290
9.0100002 0.1719585
9.0200005 0.1677127
9.0300007 0.1568936
9.0400000 0.1683941
9.0500002 0.1726477
9.0600004 0.1535644
9.0700006 0.1613303
9.0800009 0.1731772
9.0900002 0.1845323
9.1000004 0.1906714
9.1100006 0.1809433
9.1200008 0.1692949
9.1300001 0.1600803
9.1400003 0.1660035
9.1500006 0.1754447
9.1600008 0.1643370
9.1700001 0.1781539
9.1800003 0.1826023
9.1900005 0.1772111
9.2000008 0.1583686
.
.
10.0000000 0.0005027 -----------------------here MD1 crashed and new
MD2 started
10.0100002 0.0855930
10.0200005 0.0906140
10.0300007 0.1090365
10.0400009 0.1284636
10.0500002 0.1079870
10.0600004 0.1182096
10.0700006 0.1337083
10.0800009 0.1404199
10.0900002 0.1518639
10.1000004 0.1318038
10.1100006 0.1288120
10.1200008 0.1413255
10.1300001 0.1318252
10.1400003 0.1459130
10.1500006 0.1559724
10.1600008 0.1299423
10.1700001 0.1178040
10.1800003 0.1542594
10.1900005 0.1464352
10.2000008 0.1217079
.
.
15.0000019 0.3443058
15.0100021 0.3503898
15.0200014 0.3517708
15.0300016 0.3573279
15.0400019 0.3375081
15.0500021 0.3556643
15.0600014 0.3347272
15.0700016 0.3550032
15.0800018 0.3570938
15.0900021 0.3791857
15.1000013 0.3838716
15.1100016 0.3931288
15.1200018 0.3871831
15.1300020 0.3749425
15.1400013 0.3714155
15.1500015 0.3525784
15.1600018 0.3199620
15.1700020 0.3337676
15.1800013 0.3514860
15.1900015 0.3480204
15.2000017 0.3494628
.
.
20.0000000 0.3118807
20.0100002 0.3075790
20.0200005 0.3048350
20.0300007 0.3090370
20.0400009 0.3213491
20.0500011 0.3106411
20.0600014 0.2958525
20.0700016 0.2954315
20.0800018 0.2988622
20.0900002 0.2828163
20.1000004 0.3012785
20.1100006 0.2912732
20.1200008 0.3035305
20.1300011 0.3047263
20.1400013 0.2943486
20.1500015 0.2992145
20.1600018 0.3017998
20.1700001 0.3055096
20.1800003 0.3006694
20.1900005 0.2961275
20.2000008 0.2953818
.
.
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