About RMSD

From: cong chen (namd_chcwaaa_at_yahoo.com.cn)
Date: Tue Nov 20 2007 - 03:29:32 CST

Hi, all,
    If the melting temperature of water model used is T0, what will happen when constrating an ice box at temperature T0? Will the ensemble be in equilibration finally? Some water molecules will be in the form of ice at same time and then in the form of water at other time? The RMSD will increase and then decrease? The rmsd curve I got is attached.
    I am quite confused. I would be grateful if someone could give me some advice.
   

Best Regards!
 
yours,
Cong Chen
 
********************************************************************************************
Cong Chen, Ph. D. Student
Department of Energy and Power Engineering,DaLian University of Technology
Road LingGong 2#, Dalian 116024, P. R. China
Phone:13500704965
MSN:chencongboy2008_at_hotmial.com
QQ:258021022
********************************************************************************************

       
---------------------------------
Ż䣬飡

0.073931157589
0.101728357375
0.133186116815
0.373857915401
0.395230799913
0.384577035904
0.384726345539
0.372979044914
0.377351641655
0.416845172644
0.411125689745
0.400569617748
1.16769647598
0.405732363462
0.393413305283
0.400747328997
0.407138705254
0.411260098219
0.420438885689
0.403494149446
0.409010380507
1.17017483711
0.394036650658
0.376755952835
0.410113483667
1.16682982445
0.393307179213
0.422893762589
0.407848984003
1.15884888172
0.401885092258
0.412330746651
0.434240937233
0.416140258312
0.405498743057
0.40072247386
0.412521600723
0.405042022467
0.412280678749
1.03605651855
0.417877972126
0.431706130505
1.03812623024
0.404211819172
0.410908341408
0.410404384136
0.379112541676
0.399606198072
0.416171699762
0.398689836264
0.427159249783
0.400351524353
0.412067443132
0.40740737319
0.427118897438
0.424099117517
1.04461324215
0.427673071623
0.415887624025
0.415748655796
0.430171906948
0.416787177324
0.409114360809
1.05113852024
0.403974294662
1.04386627674
0.384588003159
1.04790866375
1.70503914356
1.41255497932
1.96273696423
1.03766107559
2.38730406761
1.71348571777
1.71323859692
1.96067214012
1.41997671127
1.71721208096
1.72112202644
1.96381795406
2.3913166523
2.18386292458
2.74602341652
2.39046549797
3.47584462166
3.48109912872
3.21020507813
3.20544838905
3.04995036125
2.92053890228
3.61220359802
3.34885454178
3.48148846626
3.05101394653
3.06408524513
2.74252128601
3.06611299515
3.06158566475
2.90533971786
3.60284399986
3.35247778893
3.82738780975
4.33809661865
4.33766889572
4.0799536705
3.96776771545
3.96579360962
4.4739112854
4.43483018875
4.83151054382
4.01830673218
5.15266275406
5.47572612762
4.42519378662
4.37792348862
4.62129545212
3.94642210007
4.10075950623
4.3083562851
4.26315069199
4.06813383102
3.35599255562
3.90384435654
4.65440940857
4.56279039383
3.98522663116
4.35122251511
4.17033481598
4.03207349777
3.71246600151
3.36509990692
4.6469039917
4.52304649353
4.27757835388
3.85594248772
3.78450608253
3.82815742493
3.75029087067
3.83601140976
3.67036819458
3.75898265839
3.62534737587
3.31615495682
3.5711274147
3.49805927277
3.41002345085
4.48653888702
4.07163238525
4.88742256165
4.16545295715
4.82358884811
4.3957490921
4.17265462875
4.41881608963
4.53010129929
5.11840057373
4.29248046875
4.67054605484
4.626994133
4.10480642319
5.03371810913
4.85453701019
4.6237821579
4.48507976532
4.21810293198
4.60141277313
4.17840576172
4.18094062805
4.17819738388
4.74708127975
4.59759283066
5.12443494797
5.81798505783
6.00031328201
6.01749944687
4.97604751587
4.31198644638
4.25031805038
5.87666368484
5.74704456329
5.82777690887
5.86961317062
5.65518093109
5.75460100174
5.65252065659
5.27768468857
6.6544880867
5.94026994705
6.02051067352
6.03404712677
6.57065629959
6.49327945709
6.59455347061
7.37337350845
7.39675569534
7.49056863785
6.88435602188
7.12953805923
7.35383749008
7.10787582397
6.52018356323
6.90307950974
6.61024951935
7.11045122147
6.17462873459
6.90643978119
7.20249223709
6.60216617584
6.77061891556
6.68329381943
7.02882575989
7.4286866188
7.03688383102
6.54738950729
5.91048383713
6.31173419952
5.80323410034
6.06168699265
6.27057313919
5.85389471054
6.27277374268
5.57930660248
6.30578660965
5.8719587326
5.84625053406
6.13386201859
6.08725500107
5.85503673553
5.05814123154
5.13607358932
6.16495609283
6.32291603088
5.98931694031
5.32600402832
5.46177768707
6.4235086441
5.64128828049
6.33654022217
6.0809264183
6.41343545914
5.91109228134
5.78338909149
5.77537536621
5.96811199188
6.47459459305
6.38172960281
6.78078174591
7.24853563309
7.19290065765
7.05794382095
6.84219789505
6.88892126083
7.33532238007
7.56252288818
7.32271623611
7.68732500076
7.49276447296
7.60188436508
6.90848302841
7.75092935562
7.73018121719
7.70808410645
7.2121462822
7.08133029938
6.91035032272
6.78647232056
7.60249185562
7.80194139481
7.40742874146
7.14431619644
6.94193077087
7.21049070358
6.52468585968
7.43370342255
6.70274925232
7.08166742325
7.22252893448
7.58763551712
7.99363327026
7.99310588837
8.06629371643
8.01812171936
8.52403259277
8.65326404572
8.31596660614
8.4282283783
8.4479598999
7.81677103043
7.97674560547
7.03594064713
7.83746957779
7.77265310287
7.5273270607
8.03592967987
7.91607189178
7.4980006218
7.07266044617
7.30718278885
7.44473457336
6.89707565308
7.34883546829
7.11902284622
6.96590948105
6.97472667694
5.98660087585
5.90659618378
5.65400075912
5.99672794342
5.79754829407
5.29174852371
4.8207783699
4.2707862854
5.09940290451
4.75927209854
4.68458795547
3.82104849815
5.04099369049
3.92431473732
3.64716553688
3.71343827248
2.70048689842
2.04420804977
2.25050806999
2.11795520782
2.26249170303
1.81008195877
3.38686680794
2.32302570343
2.08252596855
4.9068069458
3.7144100666
4.02701711655
3.55179738998
2.43079590797
3.38405227661
3.3878455162
3.26566386223
3.80022192001
3.73225879669
3.71004462242
4.31847000122
4.50771713257
5.48264598846
5.32431554794
4.65151309967
5.70673704147
5.09296369553
5.80816888809
6.25277233124
5.88676691055
6.46085309982
6.41357707977
6.08863830566
5.55150938034
6.2417011261
5.99403619766
5.82299900055
6.38415908813
6.68581295013
6.20257472992
6.73012685776
7.21359539032
6.95451307297
7.12848758698
7.08969640732
7.20248746872
7.00609540939
7.32953548431
7.42688798904
7.69336557388
7.90987586975
7.53995370865
7.85057687759
8.24720096588
8.26674365997
8.38721179962
8.52254390717
8.51832199097
8.65524959564
8.75148200989
8.44062137604
8.1515417099
8.55626296997
8.09895038605
8.43758296967
8.0361623764
8.14758014679
8.04096412659
7.58755779266
8.23335838318
7.4423956871
7.86315250397
7.33756828308
7.00689554214
7.75995206833
7.65255880356
7.8640370369
8.10563087463
7.60856389999
7.27806901932
6.98365259171
6.80769872665
7.53924131393
7.53924131393

This archive was generated by hypermail 2.1.6 : Wed Feb 29 2012 - 15:47:16 CST