-
1
-
-
0032003667
-
-
Tschoep, W.; Kremer, K.; Batoulis, J.; Bürger, T.; Hahn, O. Acta Polym. 1998, 49,61-74.
-
(1998)
Acta Polym.
, vol.49
, pp. 61-74
-
-
Tschoep, W.1
Kremer, K.2
Batoulis, J.3
Bürger, T.4
Hahn, O.5
-
2
-
-
0032002911
-
-
Tschoep, W.; Kremer, K.; Hahn, O.; Batoulis, J.; Bürger, T. Acta Polym. 1998, 49,75-79.
-
(1998)
Acta Polym.
, vol.49
, pp. 75-79
-
-
Tschoep, W.1
Kremer, K.2
Hahn, O.3
Batoulis, J.4
Bürger, T.5
-
4
-
-
62349089500
-
-
Villa, A.; Peter, C.; van der Vegt, N. F. A. Phys. Chem. Chem. Phys. 2009, 11, 2077-2086.
-
(2009)
Phys. Chem. Chem. Phys.
, vol.11
, pp. 2077-2086
-
-
Villa, A.1
Peter, C.2
Van Der Vegt, N.F.A.3
-
5
-
-
62349108293
-
-
Villa, A.; van der Vegt, N. F. A.; Peter, C. Phys. Chem. Chem. Phys. 2009, 11, 2068-2076.
-
(2009)
Phys. Chem. Chem. Phys.
, vol.11
, pp. 2068-2076
-
-
Villa, A.1
Van Der Vegt, N.F.A.2
Peter, C.3
-
6
-
-
62349100468
-
-
Strauch, T.; Yelash, L.; Paul, W. Phys. Chem. Chem. Phys. 2009, 11, 1942-1948.
-
(2009)
Phys. Chem. Chem. Phys.
, vol.11
, pp. 1942-1948
-
-
Strauch, T.1
Yelash, L.2
Paul, W.3
-
12
-
-
34249651788
-
-
Spyriouni, T.; Tzoumanekas, C.; Theodorou, D. N.; Müller-Plathe, F.; Milano, G. Macromolecules 2007, 40, 3876-3885.
-
(2007)
Macromolecules
, vol.40
, pp. 3876-3885
-
-
Spyriouni, T.1
Tzoumanekas, C.2
Theodorou, D.N.3
Müller-Plathe, F.4
Milano, G.5
-
13
-
-
61849107389
-
-
Qian, H.; Carbone, P.; Chen, X.; Varzaneh, H. A. K.; Liew, C. C.; Muller-Plathe, F. Macromolecules 2008, 41, 9919-9929.
-
(2008)
Macromolecules
, vol.41
, pp. 9919-9929
-
-
Qian, H.1
Carbone, P.2
Chen, X.3
Varzaneh, H.A.K.4
Liew, C.C.5
Muller-Plathe, F.6
-
16
-
-
33749672504
-
-
Harmandaris, V. A.; Adhikari, N. P.; van der Vegt, N. F. A.; Kremer, K. Macromolecules 2006, 39, 6708-6719.
-
(2006)
Macromolecules
, vol.39
, pp. 6708-6719
-
-
Harmandaris, V.A.1
Adhikari, N.P.2
Van Der Vegt, N.F.A.3
Kremer, K.4
-
17
-
-
37149036449
-
-
Harmandaris, V. A.; Reith, D.; van der Vegt, N. F. A.; Kremer, K. Macromol. Chem. Phys. 2007, 208, 2109-2120.
-
(2007)
Macromol. Chem. Phys.
, vol.208
, pp. 2109-2120
-
-
Harmandaris, V.A.1
Reith, D.2
Van Der Vegt, N.F.A.3
Kremer, K.4
-
18
-
-
0042783950
-
-
Reith, D.; Pütz, M.; Müller-Plathe, F. J. Comput. Chem. 2003, 24, 1624-1636.
-
(2003)
J. Comput. Chem.
, vol.24
, pp. 1624-1636
-
-
Reith, D.1
Pütz, M.2
Müller-Plathe, F.3
-
19
-
-
61649088178
-
-
Mulder, T.; Harmandaris, V. A.; Lyulin, A. V.; van der Vegt, N. F. A.; Kremer, K.; Michels, M. A. J. Macromolecules 2009, 42, 384-391.
-
(2009)
Macromolecules
, vol.42
, pp. 384-391
-
-
Mulder, T.1
Harmandaris, V.A.2
Lyulin, A.V.3
Van Der Vegt, N.F.A.4
Kremer, K.5
Michels, M.A.J.6
-
20
-
-
33745699759
-
-
Hess, B.; Leon, S.; van der Vegt, N. F. A.; Kremer, K. Soft Matter 2006, 2, 409-414.
-
(2006)
Soft Matter.
, vol.2
, pp. 409-414
-
-
Hess, B.1
Leon, S.2
Van Der Vegt, N.F.A.3
Kremer, K.4
-
23
-
-
0029878720
-
-
Humphrey, W.; Dalke, A.; Schulten, K. J. Mol. Graphics 1996, 14, 33-38.
-
(1996)
J. Mol. Graphics.
, vol.14
, pp. 33-38
-
-
Humphrey, W.1
Dalke, A.2
Schulten, K.3
-
25
-
-
70349908183
-
-
note
-
Thus, strictly speaking, Vpmfexcl,AA is not a PMF since the sampling was not done with the Hamiltonian for which the forces were evaluated. However, in our tests the difference to a PMF with a repeated sampling was within the error bars. The advantage of reusing the trajectory is a saving of half of the CPU time.
-
-
-
-
27
-
-
0037042149
-
-
Fukunaga, H.; Takimoto, J.; Doi, M. J. Chem. Phys. 2002, 116, 8183-8190.
-
(2002)
J. Chem. Phys.
, vol.116
, pp. 8183-8190
-
-
Fukunaga, H.1
Takimoto, J.2
Doi, M.3
-
28
-
-
67649543899
-
-
Are, S.; Katsoulakis, M. A.; Plecháč, P.; Rey-Bellet, L. Siam J. Sci. Comput. 2008, 31, 987-1015.
-
(2008)
Siam J. Sci. Comput.
, vol.31
, pp. 987-1015
-
-
Are, S.1
Katsoulakis, M.A.2
Plecháč, P.3
Rey-Bellet, L.4
-
29
-
-
46249092554
-
-
Hess, B.; Kutzner, C.; van der Spoel, D.; Lindahl, E. J. Chem. Theory Comput. 2008, 4, 435-447.
-
(2008)
J. Chem. Theory Comput.
, vol.4
, pp. 435-447
-
-
Hess, B.1
Kutzner, C.2
Van Der Spoel, D.3
Lindahl, E.4
-
31
-
-
0000388705
-
-
Hess, B.; Bekker, H.; Berendsen, H. J. C.; Fraaije, J. G. E. M. J. Comput. Chem. 1997, 18, 1463-1472.
-
(1997)
J. Comput. Chem.
, vol.18
, pp. 1463-1472
-
-
Hess, B.1
Bekker, H.2
Berendsen, H.J.C.3
Fraaije, J.G.E.M.4
-
32
-
-
33750587438
-
-
Berendsen, H. J. C.; Postma, J. P. M.; van Gunsteren, W. F.; DiNola, A.; Haak, J. R. J. Phys. Chem. 1984, 81, 3684.
-
(1984)
J. Phys. Chem.
, vol.81
, pp. 3684
-
-
Berendsen, H.J.C.1
Postma, J.P.M.2
Van Gunsteren, W.F.3
Dinola, A.4
Haak, J.R.5
-
33
-
-
60049083996
-
-
Wang, H.; Junghans, C.; Kremer, K. Eur. Phys. J. E2009, 28, 221-229.
-
Eur. Phys. J.
, vol.2009
, Issue.28
, pp. 221-229
-
-
Wang, H.1
Junghans, C.2
Kremer, K.3
-
34
-
-
0842330642
-
-
Auhl, R.; Everaers, R.; Grest, G. S.; Kremer, K.; Plimpton, S. J. J. Chem. Phys. 2003, 119, 12718-12728.
-
(2003)
J. Chem. Phys.
, vol.119
, pp. 12718-12728
-
-
Auhl, R.1
Everaers, R.2
Grest, G.S.3
Kremer, K.4
Plimpton, S.J.5
-
35
-
-
36449003979
-
-
Boothroyd, A. T.; Rennie, A. R.; Wignall, G. D. J. Chem. Phys. 1993, 99, 9135-9144.
-
(1993)
J. Chem. Phys.
, vol.99
, pp. 9135-9144
-
-
Boothroyd, A.T.1
Rennie, A.R.2
Wignall, G.D.3
-
36
-
-
0032664790
-
-
Fetters, L. J.; Lohse, D. J.; Graessley, W. W. J. Polym. Sci., Part B: Polym. Phys. 1999, 37, 1023-1033.
-
(1999)
J. Polym. Sci., Part B: Polym. Phys.
, vol.37
, pp. 1023-1033
-
-
Fetters, L.J.1
Lohse, D.J.2
Graessley, W.W.3
-
37
-
-
0028413142
-
-
Stölken, S.; Ewen, B.; Kobayashi, M.; Nakaoki, T. J. Polym. Sci., Part B: Polym. Phys. 1994, 32, 881-885.
-
(1994)
J. Polym. Sci., Part B: Polym. Phys.
, vol.32
, pp. 881-885
-
-
Stölken, S.1
Ewen, B.2
Kobayashi, M.3
Nakaoki, T.4
-
38
-
-
70349895803
-
-
note
-
Reference 34 gives an experimental value of 10.6 for the C∞ of syndiotactic PS. This value, however, is calculated with a monomer length lm of 2.52 Å. Taking into account carbon-carbon bonds along the backbone (two per monomer) and their bond length l of 1.53 A gives a value of 14.4 ± 2.8 for the C∞. This way of defining C∞ is used in this work as well as in ref 36.
-
-
-
-
41
-
-
39349094060
-
-
Carbone, P.; Varzaneh, H. A. K.; Chen, X.; Müller-Plathe, F. J. Chem. Phys. 2008, 128, 064904.
-
(2008)
J. Chem. Phys.
, vol.128
, pp. 064904
-
-
Carbone, P.1
Varzaneh, H.A.K.2
Chen, X.3
Müller-Plathe, F.4
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