GALAMOST: GPU-accelerated large-scale molecular simulation toolkit
GALAMOST [graphics processing unit (GPU)‐accelerated large‐scale molecular simulation toolkit] is a molecular simulation package designed to utilize the computational power of GPUs. Besides the common features of molecular dynamics (MD) packages, it is developed specially for the studies of self‐ass...
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| Published in | Journal of computational chemistry Vol. 34; no. 25; pp. 2197 - 2211 |
|---|---|
| Main Authors | , , , , , |
| Format | Journal Article |
| Language | English |
| Published |
United States
Blackwell Publishing Ltd
30.09.2013
Wiley Subscription Services, Inc |
| Subjects | |
| Online Access | Get full text |
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| Abstract | GALAMOST [graphics processing unit (GPU)‐accelerated large‐scale molecular simulation toolkit] is a molecular simulation package designed to utilize the computational power of GPUs. Besides the common features of molecular dynamics (MD) packages, it is developed specially for the studies of self‐assembly, phase transition, and other properties of polymeric systems at mesoscopic scale by using some lately developed simulation techniques. To accelerate the simulations, GALAMOST contains a hybrid particle‐field MD technique where particle–particle interactions are replaced by interactions of particles with density fields. Moreover, the numerical potential obtained by bottom‐up coarse‐graining methods can be implemented in simulations with GALAMOST. By combining these force fields and particle‐density coupling method in GALAMOST, the simulations for polymers can be performed with very large system sizes over long simulation time. In addition, GALAMOST encompasses two specific models, that is, a soft anisotropic particle model and a chain‐growth polymerization model, by which the hierarchical self‐assembly of soft anisotropic particles and the problems related to polymerization can be studied, respectively. The optimized algorithms implemented on the GPU, package characteristics, and benchmarks of GALAMOST are reported in detail. © 2013 Wiley Periodicals, Inc.
A new molecular simulation toolkit composed of recently developed force fields and specified models is presented to study the self‐assembly, phase transition, and other properties of polymeric systems at the mesoscopic scale by using the computational power of graphics processing units. The hierarchical self‐assembly of soft anisotropic particles and the problems related to polymerization can be studied by corresponding models included in this toolkit. |
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| AbstractList | GALAMOST [graphics processing unit (GPU)-accelerated large-scale molecular simulation toolkit] is a molecular simulation package designed to utilize the computational power of GPUs. Besides the common features of molecular dynamics (MD) packages, it is developed specially for the studies of self-assembly, phase transition, and other properties of polymeric systems at mesoscopic scale by using some lately developed simulation techniques. To accelerate the simulations, GALAMOST contains a hybrid particle-field MD technique where particle–particle interactions are replaced by interactions of particles with density fields. Moreover, the numerical potential obtained by bottom-up coarse-graining methods can be implemented in simulations with GALAMOST. By combining these force fields and particle-density coupling method in GALAMOST, the simulations for polymers can be performed with very large system sizes over long simulation time. In addition, GALAMOST encompasses two specific models, that is, a soft anisotropic particle model and a chain-growth polymerization model, by which the hierarchical self-assembly of soft anisotropic particles and the problems related to polymerization can be studied, respectively. The optimized algorithms implemented on the GPU, package characteristics, and benchmarks of GALAMOST are reported in detail. GALAMOST [graphics processing unit (GPU)‐accelerated large‐scale molecular simulation toolkit] is a molecular simulation package designed to utilize the computational power of GPUs. Besides the common features of molecular dynamics (MD) packages, it is developed specially for the studies of self‐assembly, phase transition, and other properties of polymeric systems at mesoscopic scale by using some lately developed simulation techniques. To accelerate the simulations, GALAMOST contains a hybrid particle‐field MD technique where particle–particle interactions are replaced by interactions of particles with density fields. Moreover, the numerical potential obtained by bottom‐up coarse‐graining methods can be implemented in simulations with GALAMOST. By combining these force fields and particle‐density coupling method in GALAMOST, the simulations for polymers can be performed with very large system sizes over long simulation time. In addition, GALAMOST encompasses two specific models, that is, a soft anisotropic particle model and a chain‐growth polymerization model, by which the hierarchical self‐assembly of soft anisotropic particles and the problems related to polymerization can be studied, respectively. The optimized algorithms implemented on the GPU, package characteristics, and benchmarks of GALAMOST are reported in detail. © 2013 Wiley Periodicals, Inc. A new molecular simulation toolkit composed of recently developed force fields and specified models is presented to study the self‐assembly, phase transition, and other properties of polymeric systems at the mesoscopic scale by using the computational power of graphics processing units. The hierarchical self‐assembly of soft anisotropic particles and the problems related to polymerization can be studied by corresponding models included in this toolkit. GALAMOST [graphics processing unit (GPU)-accelerated large-scale molecular simulation toolkit] is a molecular simulation package designed to utilize the computational power of GPUs. Besides the common features of molecular dynamics (MD) packages, it is developed specially for the studies of self-assembly, phase transition, and other properties of polymeric systems at mesoscopic scale by using some lately developed simulation techniques. To accelerate the simulations, GALAMOST contains a hybrid particle-field MD technique where particle–particle interactions are replaced by interactions of particles with density fields. Moreover, the numerical potential obtained by bottom-up coarse-graining methods can be implemented in simulations with GALAMOST. By combining these force fields and particle-density coupling method in GALAMOST, the simulations for polymers can be performed with very large system sizes over long simulation time. In addition, GALAMOST encompasses two specific models, that is, a soft anisotropic particle model and a chain-growth polymerization model, by which the hierarchical self-assembly of soft anisotropic particles and the problems related to polymerization can be studied, respectively. The optimized algorithms implemented on the GPU, package characteristics, and benchmarks of GALAMOST are reported in detail.GALAMOST [graphics processing unit (GPU)-accelerated large-scale molecular simulation toolkit] is a molecular simulation package designed to utilize the computational power of GPUs. Besides the common features of molecular dynamics (MD) packages, it is developed specially for the studies of self-assembly, phase transition, and other properties of polymeric systems at mesoscopic scale by using some lately developed simulation techniques. To accelerate the simulations, GALAMOST contains a hybrid particle-field MD technique where particle–particle interactions are replaced by interactions of particles with density fields. Moreover, the numerical potential obtained by bottom-up coarse-graining methods can be implemented in simulations with GALAMOST. By combining these force fields and particle-density coupling method in GALAMOST, the simulations for polymers can be performed with very large system sizes over long simulation time. In addition, GALAMOST encompasses two specific models, that is, a soft anisotropic particle model and a chain-growth polymerization model, by which the hierarchical self-assembly of soft anisotropic particles and the problems related to polymerization can be studied, respectively. The optimized algorithms implemented on the GPU, package characteristics, and benchmarks of GALAMOST are reported in detail. GALAMOST [graphics processing unit (GPU)-accelerated large-scale molecular simulation toolkit] is a molecular simulation package designed to utilize the computational power of GPUs. Besides the common features of molecular dynamics (MD) packages, it is developed specially for the studies of self-assembly, phase transition, and other properties of polymeric systems at mesoscopic scale by using some lately developed simulation techniques. To accelerate the simulations, GALAMOST contains a hybrid particle-field MD technique where particle -- particle interactions are replaced by interactions of particles with density fields. Moreover, the numerical potential obtained by bottom-up coarse-graining methods can be implemented in simulations with GALAMOST. By combining these force fields and particle-density coupling method in GALAMOST, the simulations for polymers can be performed with very large system sizes over long simulation time. In addition, GALAMOST encompasses two specific models, that is, a soft anisotropic particle model and a chain-growth polymerization model, by which the hierarchical self-assembly of soft anisotropic particles and the problems related to polymerization can be studied, respectively. The optimized algorithms implemented on the GPU, package characteristics, and benchmarks of GALAMOST are reported in detail. [PUBLICATION ABSTRACT] |
| Author | Qian, Hu-Jun Li, Zhan-Wei Milano, Giuseppe Liu, Hong Zhu, You-Liang Lu, Zhong-Yuan |
| Author_xml | – sequence: 1 givenname: You-Liang surname: Zhu fullname: Zhu, You-Liang organization: State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, 130023, Changchun, China – sequence: 2 givenname: Hong surname: Liu fullname: Liu, Hong organization: State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, 130023, Changchun, China – sequence: 3 givenname: Zhan-Wei surname: Li fullname: Li, Zhan-Wei organization: State Key Laboratory of Polymer Physics and Chemistry, Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, 130022, Changchun, China – sequence: 4 givenname: Hu-Jun surname: Qian fullname: Qian, Hu-Jun organization: State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, 130023, Changchun, China – sequence: 5 givenname: Giuseppe surname: Milano fullname: Milano, Giuseppe organization: Dipartimento di Chimica e Biologia and NANOMATES, Research Centre for NANOMAterials and nanoTEchnology at Università di Salerno, I-84084 via Ponte don Melillo Fisciano (SA), Italy – sequence: 6 givenname: Zhong-Yuan surname: Lu fullname: Lu, Zhong-Yuan email: luzhy@jlu.edu.cn organization: State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, 130023, Changchun, China |
| BackLink | https://www.ncbi.nlm.nih.gov/pubmed/24137668$$D View this record in MEDLINE/PubMed |
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| CODEN | JCCHDD |
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| Cites_doi | 10.1016/j.str.2005.11.014 10.1016/0021-9991(77)90098-5 10.1021/ja2081636 10.1021/la0513611 10.1039/c2sm25397f 10.1103/PhysRevA.34.2499 10.1002/jcc.20289 10.1016/j.cpc.2011.06.005 10.1016/j.jcp.2011.05.021 10.1103/PhysRevLett.107.227801 10.1063/1.2790005 10.1063/1.439486 10.1002/jcc.22883 10.1063/1.3142103 10.1007/s00214-012-1167-1 10.1021/ct900369w 10.1021/ma301743r 10.1103/PhysRevE.52.3730 10.1063/1.474784 10.1021/ct200909j 10.1021/ma202679r 10.1002/macp.200700245 10.1063/1.467468 10.1006/jcph.1995.1039 10.1002/1097-0282(2001)60:2<96::AID-BIP1007>3.0.CO;2-F 10.1063/1.3299730 10.1021/jp804372s 10.1021/ct200132n 10.1039/C2RA22108J 10.1002/jcc.10307 10.1021/mz3003374 10.1021/jp0644558 10.1016/0010-4655(95)00042-E 10.1021/jp909959k 10.1529/biophysj.108.131565 10.1021/ma802817r 10.1126/science.1099988 10.1016/S0263-7855(96)00043-4 10.1007/s11426-011-4333-8 10.1021/ma801910r 10.1016/j.jcp.2008.01.047 10.1103/PhysRevA.31.1695 10.1002/jcc.21717 |
| ContentType | Journal Article |
| Copyright | Copyright © 2013 Wiley Periodicals, Inc. 2013 Wiley Periodicals, Inc. Copyright Wiley Subscription Services, Inc. Sep 30, 2013 |
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| DOI | 10.1002/jcc.23365 |
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| References | Z. -W. Li, Z. -Y. Lu, Y. -L. Zhu, Z. -Y. Sun, L. -J. An, RSC Adv. 2013, 3, 813. M. Müller, K. C. Daoulas, Phys. Rev. Lett. 2011, 107, 227801. J. A. Anderson, C. D. Lorenz, A. Travesset, J. Comput. Phys. 2008, 227, 5342. Z. -W. Li, Z. -Y. Lu, Z. -Y. Sun, L. -J. An, Soft Matter 2012, 8, 6693. J. -P. Ryckaert, G. Ciccotti, H. J. C. Berendsen, J. Comput. Phys. 1977, 23, 327. Z. W. Li, L. J. Chen, Y. Zhao, Z. Y. Lu, J. Phys. Chem. B 2008, 112, 13842. H. A. Karimi-Varzaneh, H.-J. Qian, X. Chen, P. Carbone, F. Müller-Plathe, J. Comput. Chem. 2011, 32, 1475. W. G. Hoover, Phys. Rev. A 1986, 34, 2499. D. Reith, M. Pütz, F. Müller-Plathe, J. Comput. Chem. 2003, 24, 1624. S. Turgman-Cohen, J. Genzer, J. Am. Chem. Soc. 2011, 133, 17567. S. C. Glotzer, Science 2004, 306, 419. C. L. Phillips, J. A. Anderson, S. C. Glotzer, J. Comput. Phys. 2011, 230, 7191. Zhang, A. S. Keys, T. Chen, S. C. Glotzer, Langmuir 2005, 21, 11547. S. Turgman-Cohen, J. Genzer, Macromolecules 2012, 45, 2128. K. Jalili, F. Abbasi, A. Milchev, Macromolecules 2012, 45, 9827. M. P. Allen and D. J. Tildesley, Computer Simulation of Liquids (Oxford Science Publications, Oxford University Press, USA, 1989). Z. W. Li, Z. Y. Sun, Z. Y. Lu, J. Phys. Chem. B 2010, 114, 2353. P. L. Freddolino, F. Liu, M. Gruebele, K. Schulten, Biophys. J. 2008, 94, L75. Y. -H. Xue, H. Liu, Z. -Y. Lu, X. -Z. Liang, J. Chem. Phys. 2010, 132, 044903. A. De Nicola, Y. Zhao, T. Kawakatsu, D. Roccatano, G. Milano, J. Chem. Theory Comput. 2011, 7, 2947. G. E. Forsythe, Computer Methods For Mathematical Computations; Prentice-Hall: Englewood Cliffs, NJ, 1977. T. D. Nguyen, C. L. Phillips, J. A. Anderson, S. C. Glotzer, Comput. Phys. Commun. 2011, 182, 2307. V. A. Harmandaris, D. Reith, N. F. A. van der Vegt, K. Kremer, Macromol. Chem. Phys. 2007, 208, 2109. H. C. Andersen, J. Chem. Phys. 1980, 72, 2384. H. J. Qian, P. Carbone, X. Y. Chen, H. A. Karimi-Varzaneh, C. C. Liew, F. Müller-Plathe, Macromolecules 2008, 41, 9919. H. J. C. Berendsen, D. van der Spoel, R. van Drunen, Comput. Phys. Commun. 1995, 91, 43. J. C. Phillips, R. Braun, W. Wang, J. Gumbart, E. Tajkhorshid, E. Villa, C. Chipot, R. D. Skeel, L. Kalé, and K. Schulten, J. Comput. Chem. 2005, 26, 1781. H. Liu, H. -J. Qian, Y. Zhao, Z. -Y. Lu, J. Chem. Phys. 2007, 127, 144903. W. Smith, T. R. Forester, J. Mol. Graphics 1996, 14, 136. A. P. Lyubartsev, A. Laaksonen, Phys. Rev. E: Stat. Phys. Plasmas Fluids 1995, 52, 3730. V. Rühle, C. Junghans, A. Lukyanov, K. Kremer, and D. Andrienko, J. Chem. Theory Comput. 2009, 5, 3211. Z. W. Li, Y. H. Liu, Y. T. Liu, Z. Y. Lu, Sci. China Chem. 2011, 54, 1474. S. Plimpton, J. Comput. Phys. 1995, 117, 1. H. Liu, M. Li, Z. Y. Lu, Z. G. Zhang, C. C. Sun, Macromolecules 2009, 42, 2863. A. W. Götz, M. J. Williamson, D. Xu, D. Poole, S. L. Grand, R. C. Walker, J. Chem. Theory Comput. 2012, 8, 1542. W. G. Hoover, Phys. Rev. A 1985, 31, 1695. Y. Zhao, A. De Nicola, T. Kawakatsu, G. Milano, J. Comput. Chem. 2012, 33, 868. H. Liu, Y. -L. Zhu, J. Zhang, Z. -Y. Lu, Z. -Y. Sun, ACS Macro Lett. 2012, 1, 1249. D. Frenkel, B. Smit, Understanding Molecular Simulations, 2nd ed.; Academic Press: San Diego, 2002. G. Milano, T. Kawakatsu, J. Chem. Phys. 2009, 130, 214106. A. De Nicola, Y. Zhao, T. Kawakatsu, D. Roccatano, G. Milano, Theor. Chem. Acc. 2012, 131, 1. L. Monticelli, S. K. Kandasamy, X. Periole, R. G. Larson, D. P. Tieleman, and S.-J. Marrink, J. Chem. Theory Comput. 4, 819 (2008). R. D. Groot, P. B. Warren, J. Chem. Phys. 1997, 107, 4423. G. J. Martyna, D. J. Tobias, M. L. Klein, J. Chem. Phys. 1994, 101, 4177. A. Mitsutake, Y. Sugita, and Y. Okamoto, Pept. Sci. 2001, 60, 96. P. L. Freddolino, A. S. Arkhipov, S. B. Larson, A. McPherson, K. Schulten, Structure 2006, 14, 437. L. J. Chen, H. J. Qian, Z. Y. Lu, Z. S. Li, C. C. Sun, J. Phys. Chem. B 2006, 110, 24093. 1995; 52 2013; 3 1995; 91 2007; 127 2009; 42 1986; 34 2006; 14 1995; 117 2006; 110 2008; 227 2011; 32 2011; 54 2005; 21 2009; 130 2002 2008; 4 1977; 23 2005; 26 2008; 94 1996; 14 2004; 306 2007; 208 2012; 33 2011; 133 2011; 7 1977 2011; 230 1994; 101 2001; 60 2012; 131 1997; 107 2011; 107 2012; 1 1980; 72 2010; 114 2003; 24 2010; 132 2009; 5 2008; 41 2013 2008; 112 2012; 45 1985; 31 2011; 182 2012; 8 1989 Li (10.1002/jcc.23365-BIB0027|jcc23365-cit-0027) 2011; 54 Li (10.1002/jcc.23365-BIB0025|jcc23365-cit-0025) 2008; 112 Liu (10.1002/jcc.23365-BIB0037|jcc23365-cit-0037) 2012; 1 De Nicola (10.1002/jcc.23365-BIB0047|jcc23365-cit-0047) 2011; 7 De Nicola (10.1002/jcc.23365-BIB0048|jcc23365-cit-0048) 2012; 131 10.1002/jcc.23365-BIB0014|jcc23365-cit-0014 Reith (10.1002/jcc.23365-BIB0002|jcc23365-cit-0002) 2003; 24 Mitsutake (10.1002/jcc.23365-BIB0004|jcc23365-cit-0004) 2001; 60 10.1002/jcc.23365-BIB0008|jcc23365-cit-0008 Lyubartsev (10.1002/jcc.23365-BIB0019|jcc23365-cit-0019) 1995; 52 Zhang (10.1002/jcc.23365-BIB0031|jcc23365-cit-0031) 2005; 21 Anderson (10.1002/jcc.23365-BIB0013|jcc23365-cit-0013) 2008; 227 Phillips (10.1002/jcc.23365-BIB0046|jcc23365-cit-0046) 2011; 230 Nguyen (10.1002/jcc.23365-BIB0033|jcc23365-cit-0033) 2011; 182 Xue (10.1002/jcc.23365-BIB0036|jcc23365-cit-0036) 2010; 132 Liu (10.1002/jcc.23365-BIB0034|jcc23365-cit-0034) 2007; 127 10.1002/jcc.23365-BIB0049|jcc23365-cit-0049 Phillips (10.1002/jcc.23365-BIB0005|jcc23365-cit-0005) 2005; 26 Berendsen (10.1002/jcc.23365-BIB0012|jcc23365-cit-0012) 1995; 91 Freddolino (10.1002/jcc.23365-BIB0007|jcc23365-cit-0007) 2006; 14 Plimpton (10.1002/jcc.23365-BIB0011|jcc23365-cit-0011) 1995; 117 Turgman-Cohen (10.1002/jcc.23365-BIB0038|jcc23365-cit-0038) 2011; 133 Karimi-Varzaneh (10.1002/jcc.23365-BIB0021|jcc23365-cit-0021) 2011; 32 Andersen (10.1002/jcc.23365-BIB0043|jcc23365-cit-0043) 1980; 72 Monticelli (10.1002/jcc.23365-BIB0022|jcc23365-cit-0022) 2008; 4 Turgman-Cohen (10.1002/jcc.23365-BIB0039|jcc23365-cit-0039) 2012; 45 Hoover (10.1002/jcc.23365-BIB0042|jcc23365-cit-0042) 1985; 31 Smith (10.1002/jcc.23365-BIB0009|jcc23365-cit-0009) 1996; 14 Martyna (10.1002/jcc.23365-BIB0045|jcc23365-cit-0045) 1994; 101 Frenkel (10.1002/jcc.23365-BIB0001|jcc23365-cit-0001) 2002 Ryckaert (10.1002/jcc.23365-BIB0032|jcc23365-cit-0032) 1977; 23 Götz (10.1002/jcc.23365-BIB0010|jcc23365-cit-0010) 2012; 8 Freddolino (10.1002/jcc.23365-BIB0006|jcc23365-cit-0006) 2008; 94 Jalili (10.1002/jcc.23365-BIB0040|jcc23365-cit-0040) 2012; 45 Liu (10.1002/jcc.23365-BIB0035|jcc23365-cit-0035) 2009; 42 Li (10.1002/jcc.23365-BIB0028|jcc23365-cit-0028) 2012; 8 Groot (10.1002/jcc.23365-BIB0024|jcc23365-cit-0024) 1997; 107 Zhao (10.1002/jcc.23365-BIB0016|jcc23365-cit-0016) 2012; 33 Hoover (10.1002/jcc.23365-BIB0044|jcc23365-cit-0044) 1986; 34 Müller (10.1002/jcc.23365-BIB0017|jcc23365-cit-0017) 2011; 107 Li (10.1002/jcc.23365-BIB0026|jcc23365-cit-0026) 2010; 114 Qian (10.1002/jcc.23365-BIB0050|jcc23365-cit-0050) 2008; 41 Allen (10.1002/jcc.23365-BIB0023|jcc23365-cit-0023) 1989 Harmandaris (10.1002/jcc.23365-BIB0020|jcc23365-cit-0020) 2007; 208 Forsythe (10.1002/jcc.23365-BIB0041|jcc23365-cit-0041) 1977 Milano (10.1002/jcc.23365-BIB0015|jcc23365-cit-0015) 2009; 130 Rühle (10.1002/jcc.23365-BIB0003|jcc23365-cit-0003) 2009; 5 Li (10.1002/jcc.23365-BIB0029|jcc23365-cit-0029) 2013; 3 Glotzer (10.1002/jcc.23365-BIB0030|jcc23365-cit-0030) 2004; 306 Chen (10.1002/jcc.23365-BIB0018|jcc23365-cit-0018) 2006; 110 |
| References_xml | – reference: S. C. Glotzer, Science 2004, 306, 419. – reference: A. De Nicola, Y. Zhao, T. Kawakatsu, D. Roccatano, G. Milano, J. Chem. Theory Comput. 2011, 7, 2947. – reference: A. Mitsutake, Y. Sugita, and Y. Okamoto, Pept. Sci. 2001, 60, 96. – reference: H. A. Karimi-Varzaneh, H.-J. Qian, X. Chen, P. Carbone, F. Müller-Plathe, J. Comput. Chem. 2011, 32, 1475. – reference: W. G. Hoover, Phys. Rev. A 1986, 34, 2499. – reference: V. Rühle, C. Junghans, A. Lukyanov, K. Kremer, and D. Andrienko, J. Chem. Theory Comput. 2009, 5, 3211. – reference: J. A. Anderson, C. D. Lorenz, A. Travesset, J. Comput. Phys. 2008, 227, 5342. – reference: A. W. Götz, M. J. Williamson, D. Xu, D. Poole, S. L. Grand, R. C. Walker, J. Chem. Theory Comput. 2012, 8, 1542. – reference: Z. -W. Li, Z. -Y. Lu, Y. -L. Zhu, Z. -Y. Sun, L. -J. An, RSC Adv. 2013, 3, 813. – reference: H. C. Andersen, J. Chem. Phys. 1980, 72, 2384. – reference: G. Milano, T. Kawakatsu, J. Chem. Phys. 2009, 130, 214106. – reference: S. Plimpton, J. Comput. Phys. 1995, 117, 1. – reference: W. Smith, T. R. Forester, J. Mol. Graphics 1996, 14, 136. – reference: L. J. Chen, H. J. Qian, Z. Y. Lu, Z. S. Li, C. C. Sun, J. Phys. Chem. B 2006, 110, 24093. – reference: W. G. Hoover, Phys. Rev. A 1985, 31, 1695. – reference: Z. W. Li, Y. H. Liu, Y. T. Liu, Z. Y. Lu, Sci. China Chem. 2011, 54, 1474. – reference: A. De Nicola, Y. Zhao, T. Kawakatsu, D. Roccatano, G. Milano, Theor. Chem. Acc. 2012, 131, 1. – reference: Zhang, A. S. Keys, T. Chen, S. C. Glotzer, Langmuir 2005, 21, 11547. – reference: H. J. C. Berendsen, D. van der Spoel, R. van Drunen, Comput. Phys. Commun. 1995, 91, 43. – reference: J. -P. Ryckaert, G. Ciccotti, H. J. C. Berendsen, J. Comput. Phys. 1977, 23, 327. – reference: H. Liu, H. -J. Qian, Y. Zhao, Z. -Y. Lu, J. Chem. Phys. 2007, 127, 144903. – reference: P. L. Freddolino, F. Liu, M. Gruebele, K. Schulten, Biophys. J. 2008, 94, L75. – reference: S. Turgman-Cohen, J. Genzer, Macromolecules 2012, 45, 2128. – reference: G. E. Forsythe, Computer Methods For Mathematical Computations; Prentice-Hall: Englewood Cliffs, NJ, 1977. – reference: H. Liu, M. Li, Z. Y. Lu, Z. G. Zhang, C. C. Sun, Macromolecules 2009, 42, 2863. – reference: S. Turgman-Cohen, J. Genzer, J. Am. Chem. Soc. 2011, 133, 17567. – reference: K. Jalili, F. Abbasi, A. Milchev, Macromolecules 2012, 45, 9827. – reference: V. A. Harmandaris, D. Reith, N. F. A. van der Vegt, K. Kremer, Macromol. Chem. Phys. 2007, 208, 2109. – reference: Y. -H. Xue, H. Liu, Z. -Y. Lu, X. -Z. Liang, J. Chem. Phys. 2010, 132, 044903. – reference: Z. W. Li, L. J. Chen, Y. Zhao, Z. Y. Lu, J. Phys. Chem. B 2008, 112, 13842. – reference: J. C. Phillips, R. Braun, W. Wang, J. Gumbart, E. Tajkhorshid, E. Villa, C. Chipot, R. D. Skeel, L. Kalé, and K. Schulten, J. Comput. Chem. 2005, 26, 1781. – reference: M. P. Allen and D. J. Tildesley, Computer Simulation of Liquids (Oxford Science Publications, Oxford University Press, USA, 1989). – reference: D. Reith, M. Pütz, F. Müller-Plathe, J. Comput. Chem. 2003, 24, 1624. – reference: C. L. Phillips, J. A. Anderson, S. C. Glotzer, J. Comput. Phys. 2011, 230, 7191. – reference: Z. -W. Li, Z. -Y. Lu, Z. -Y. Sun, L. -J. An, Soft Matter 2012, 8, 6693. – reference: L. Monticelli, S. K. Kandasamy, X. Periole, R. G. Larson, D. P. Tieleman, and S.-J. Marrink, J. Chem. Theory Comput. 4, 819 (2008). – reference: D. Frenkel, B. Smit, Understanding Molecular Simulations, 2nd ed.; Academic Press: San Diego, 2002. – reference: G. J. Martyna, D. J. Tobias, M. L. Klein, J. Chem. Phys. 1994, 101, 4177. – reference: Z. W. Li, Z. Y. Sun, Z. Y. Lu, J. Phys. Chem. B 2010, 114, 2353. – reference: P. L. Freddolino, A. S. Arkhipov, S. B. Larson, A. McPherson, K. Schulten, Structure 2006, 14, 437. – reference: Y. Zhao, A. De Nicola, T. Kawakatsu, G. Milano, J. Comput. Chem. 2012, 33, 868. – reference: M. Müller, K. C. Daoulas, Phys. Rev. Lett. 2011, 107, 227801. – reference: T. D. Nguyen, C. L. Phillips, J. A. Anderson, S. C. Glotzer, Comput. Phys. Commun. 2011, 182, 2307. – reference: R. D. Groot, P. B. Warren, J. Chem. Phys. 1997, 107, 4423. – reference: H. Liu, Y. -L. Zhu, J. Zhang, Z. -Y. Lu, Z. -Y. Sun, ACS Macro Lett. 2012, 1, 1249. – reference: H. J. Qian, P. Carbone, X. Y. Chen, H. A. Karimi-Varzaneh, C. C. Liew, F. Müller-Plathe, Macromolecules 2008, 41, 9919. – reference: A. P. Lyubartsev, A. Laaksonen, Phys. Rev. E: Stat. Phys. Plasmas Fluids 1995, 52, 3730. – volume: 72 start-page: 2384 year: 1980 publication-title: J. Chem. Phys. – volume: 8 start-page: 6693 year: 2012 publication-title: Soft Matter – volume: 110 start-page: 24093 year: 2006 publication-title: J. Phys. Chem. B – volume: 26 start-page: 1781 year: 2005 publication-title: J. Comput. Chem. – year: 1989 – volume: 132 start-page: 044903 year: 2010 publication-title: J. Chem. Phys – volume: 23 start-page: 327 year: 1977 publication-title: J. Comput. Phys – volume: 107 start-page: 227801 year: 2011 publication-title: Phys. Rev. Lett. – volume: 3 start-page: 813 year: 2013 publication-title: RSC Adv. – volume: 54 start-page: 1474 year: 2011 publication-title: Sci. China Chem. – volume: 4 issue: 819 year: 2008 publication-title: J. Chem. Theory Comput. – year: 1977 – volume: 182 start-page: 2307 year: 2011 publication-title: Comput. Phys. Commun – volume: 41 start-page: 9919 year: 2008 publication-title: Macromolecules – volume: 91 start-page: 43 year: 1995 publication-title: Comput. Phys. Commun. – volume: 21 start-page: 11547 year: 2005 publication-title: Langmuir – volume: 42 start-page: 2863 year: 2009 publication-title: Macromolecules – volume: 227 start-page: 5342 year: 2008 publication-title: J. Comput. Phys. – volume: 94 start-page: 75 year: 2008 publication-title: Biophys. J. – volume: 14 start-page: 437 year: 2006 publication-title: Structure – volume: 52 start-page: 3730 year: 1995 publication-title: Phys. Rev. E: Stat. Phys. Plasmas Fluids – volume: 230 start-page: 7191 year: 2011 publication-title: J. Comput. Phys. – volume: 127 start-page: 144903 year: 2007 publication-title: J. Chem. Phys – volume: 31 start-page: 1695 year: 1985 publication-title: Phys. Rev. A – volume: 34 start-page: 2499 year: 1986 publication-title: Phys. Rev. A – year: 2002 – volume: 60 start-page: 96 year: 2001 publication-title: Pept. Sci. – volume: 208 start-page: 2109 year: 2007 publication-title: Macromol. Chem. Phys – volume: 101 start-page: 4177 year: 1994 publication-title: J. Chem. Phys. – volume: 1 start-page: 1249 year: 2012 publication-title: ACS Macro Lett. – volume: 130 start-page: 214106 year: 2009 publication-title: J. Chem. Phys – volume: 131 start-page: 1 year: 2012 publication-title: Theor. Chem. Acc. – volume: 114 start-page: 2353 year: 2010 publication-title: J. Phys. Chem. B – volume: 7 start-page: 2947 year: 2011 publication-title: J. Chem. Theory Comput. – volume: 14 start-page: 136 year: 1996 publication-title: J. Mol. Graphics – volume: 24 start-page: 1624 year: 2003 publication-title: J. Comput. Chem – volume: 112 start-page: 13842 year: 2008 publication-title: J. Phys. Chem. B – volume: 33 start-page: 868 year: 2012 publication-title: J. Comput. Chem. – volume: 8 start-page: 1542 year: 2012 publication-title: J. Chem. Theory Comput – volume: 32 start-page: 1475 year: 2011 publication-title: J. Comput. Chem. – volume: 133 start-page: 17567 year: 2011 publication-title: J. Am. Chem. Soc. – volume: 5 start-page: 3211 year: 2009 publication-title: J. Chem. Theory Comput. – volume: 45 start-page: 9827 year: 2012 publication-title: Macromolecules – volume: 117 start-page: 1 year: 1995 publication-title: J. Comput. Phys – volume: 107 start-page: 4423 year: 1997 publication-title: J. Chem. Phys. – volume: 306 start-page: 419 year: 2004 publication-title: Science – year: 2013 – volume: 45 start-page: 2128 year: 2012 publication-title: Macromolecules – volume: 14 start-page: 437 year: 2006 ident: 10.1002/jcc.23365-BIB0007|jcc23365-cit-0007 publication-title: Structure doi: 10.1016/j.str.2005.11.014 – volume: 23 start-page: 327 year: 1977 ident: 10.1002/jcc.23365-BIB0032|jcc23365-cit-0032 publication-title: J. Comput. Phys doi: 10.1016/0021-9991(77)90098-5 – volume: 133 start-page: 17567 year: 2011 ident: 10.1002/jcc.23365-BIB0038|jcc23365-cit-0038 publication-title: J. Am. Chem. Soc. doi: 10.1021/ja2081636 – volume: 21 start-page: 11547 year: 2005 ident: 10.1002/jcc.23365-BIB0031|jcc23365-cit-0031 publication-title: Langmuir doi: 10.1021/la0513611 – volume: 8 start-page: 6693 year: 2012 ident: 10.1002/jcc.23365-BIB0028|jcc23365-cit-0028 publication-title: Soft Matter doi: 10.1039/c2sm25397f – volume: 34 start-page: 2499 year: 1986 ident: 10.1002/jcc.23365-BIB0044|jcc23365-cit-0044 publication-title: Phys. Rev. A doi: 10.1103/PhysRevA.34.2499 – volume: 26 start-page: 1781 year: 2005 ident: 10.1002/jcc.23365-BIB0005|jcc23365-cit-0005 publication-title: J. Comput. Chem. doi: 10.1002/jcc.20289 – volume-title: Computer Methods For Mathematical Computations year: 1977 ident: 10.1002/jcc.23365-BIB0041|jcc23365-cit-0041 – volume: 182 start-page: 2307 year: 2011 ident: 10.1002/jcc.23365-BIB0033|jcc23365-cit-0033 publication-title: Comput. Phys. Commun doi: 10.1016/j.cpc.2011.06.005 – volume: 230 start-page: 7191 year: 2011 ident: 10.1002/jcc.23365-BIB0046|jcc23365-cit-0046 publication-title: J. Comput. Phys. doi: 10.1016/j.jcp.2011.05.021 – volume: 107 start-page: 227801 year: 2011 ident: 10.1002/jcc.23365-BIB0017|jcc23365-cit-0017 publication-title: Phys. Rev. Lett. doi: 10.1103/PhysRevLett.107.227801 – volume: 127 start-page: 144903 year: 2007 ident: 10.1002/jcc.23365-BIB0034|jcc23365-cit-0034 publication-title: J. Chem. Phys doi: 10.1063/1.2790005 – volume: 72 start-page: 2384 year: 1980 ident: 10.1002/jcc.23365-BIB0043|jcc23365-cit-0043 publication-title: J. Chem. Phys. doi: 10.1063/1.439486 – volume: 33 start-page: 868 year: 2012 ident: 10.1002/jcc.23365-BIB0016|jcc23365-cit-0016 publication-title: J. Comput. Chem. doi: 10.1002/jcc.22883 – volume-title: Understanding Molecular Simulations year: 2002 ident: 10.1002/jcc.23365-BIB0001|jcc23365-cit-0001 – volume: 130 start-page: 214106 year: 2009 ident: 10.1002/jcc.23365-BIB0015|jcc23365-cit-0015 publication-title: J. Chem. Phys doi: 10.1063/1.3142103 – volume: 131 start-page: 1 year: 2012 ident: 10.1002/jcc.23365-BIB0048|jcc23365-cit-0048 publication-title: Theor. Chem. Acc. doi: 10.1007/s00214-012-1167-1 – volume: 5 start-page: 3211 year: 2009 ident: 10.1002/jcc.23365-BIB0003|jcc23365-cit-0003 publication-title: J. Chem. Theory Comput. doi: 10.1021/ct900369w – volume: 45 start-page: 9827 year: 2012 ident: 10.1002/jcc.23365-BIB0040|jcc23365-cit-0040 publication-title: Macromolecules doi: 10.1021/ma301743r – volume: 52 start-page: 3730 year: 1995 ident: 10.1002/jcc.23365-BIB0019|jcc23365-cit-0019 publication-title: Phys. Rev. E: Stat. Phys. Plasmas Fluids doi: 10.1103/PhysRevE.52.3730 – volume: 107 start-page: 4423 year: 1997 ident: 10.1002/jcc.23365-BIB0024|jcc23365-cit-0024 publication-title: J. Chem. Phys. doi: 10.1063/1.474784 – volume: 8 start-page: 1542 year: 2012 ident: 10.1002/jcc.23365-BIB0010|jcc23365-cit-0010 publication-title: J. Chem. Theory Comput doi: 10.1021/ct200909j – volume: 45 start-page: 2128 year: 2012 ident: 10.1002/jcc.23365-BIB0039|jcc23365-cit-0039 publication-title: Macromolecules doi: 10.1021/ma202679r – volume-title: Computer Simulation of Liquids (Oxford Science Publications year: 1989 ident: 10.1002/jcc.23365-BIB0023|jcc23365-cit-0023 – volume: 208 start-page: 2109 year: 2007 ident: 10.1002/jcc.23365-BIB0020|jcc23365-cit-0020 publication-title: Macromol. Chem. Phys doi: 10.1002/macp.200700245 – volume: 101 start-page: 4177 year: 1994 ident: 10.1002/jcc.23365-BIB0045|jcc23365-cit-0045 publication-title: J. Chem. Phys. doi: 10.1063/1.467468 – volume: 117 start-page: 1 year: 1995 ident: 10.1002/jcc.23365-BIB0011|jcc23365-cit-0011 publication-title: J. Comput. Phys doi: 10.1006/jcph.1995.1039 – volume: 60 start-page: 96 year: 2001 ident: 10.1002/jcc.23365-BIB0004|jcc23365-cit-0004 publication-title: Pept. Sci. doi: 10.1002/1097-0282(2001)60:2<96::AID-BIP1007>3.0.CO;2-F – volume: 132 start-page: 044903 year: 2010 ident: 10.1002/jcc.23365-BIB0036|jcc23365-cit-0036 publication-title: J. Chem. Phys doi: 10.1063/1.3299730 – volume: 112 start-page: 13842 year: 2008 ident: 10.1002/jcc.23365-BIB0025|jcc23365-cit-0025 publication-title: J. Phys. Chem. B doi: 10.1021/jp804372s – volume: 7 start-page: 2947 year: 2011 ident: 10.1002/jcc.23365-BIB0047|jcc23365-cit-0047 publication-title: J. Chem. Theory Comput. doi: 10.1021/ct200132n – volume: 3 start-page: 813 year: 2013 ident: 10.1002/jcc.23365-BIB0029|jcc23365-cit-0029 publication-title: RSC Adv. doi: 10.1039/C2RA22108J – volume: 24 start-page: 1624 year: 2003 ident: 10.1002/jcc.23365-BIB0002|jcc23365-cit-0002 publication-title: J. Comput. Chem doi: 10.1002/jcc.10307 – ident: 10.1002/jcc.23365-BIB0008|jcc23365-cit-0008 – volume: 1 start-page: 1249 year: 2012 ident: 10.1002/jcc.23365-BIB0037|jcc23365-cit-0037 publication-title: ACS Macro Lett. doi: 10.1021/mz3003374 – volume: 110 start-page: 24093 year: 2006 ident: 10.1002/jcc.23365-BIB0018|jcc23365-cit-0018 publication-title: J. Phys. Chem. B doi: 10.1021/jp0644558 – ident: 10.1002/jcc.23365-BIB0049|jcc23365-cit-0049 – volume: 91 start-page: 43 year: 1995 ident: 10.1002/jcc.23365-BIB0012|jcc23365-cit-0012 publication-title: Comput. Phys. Commun. doi: 10.1016/0010-4655(95)00042-E – volume: 4 issue: 819 year: 2008 ident: 10.1002/jcc.23365-BIB0022|jcc23365-cit-0022 publication-title: J. Chem. Theory Comput. – volume: 114 start-page: 2353 year: 2010 ident: 10.1002/jcc.23365-BIB0026|jcc23365-cit-0026 publication-title: J. Phys. Chem. B doi: 10.1021/jp909959k – volume: 94 start-page: 75 year: 2008 ident: 10.1002/jcc.23365-BIB0006|jcc23365-cit-0006 publication-title: Biophys. J. doi: 10.1529/biophysj.108.131565 – volume: 42 start-page: 2863 year: 2009 ident: 10.1002/jcc.23365-BIB0035|jcc23365-cit-0035 publication-title: Macromolecules doi: 10.1021/ma802817r – ident: 10.1002/jcc.23365-BIB0014|jcc23365-cit-0014 – volume: 306 start-page: 419 year: 2004 ident: 10.1002/jcc.23365-BIB0030|jcc23365-cit-0030 publication-title: Science doi: 10.1126/science.1099988 – volume: 14 start-page: 136 year: 1996 ident: 10.1002/jcc.23365-BIB0009|jcc23365-cit-0009 publication-title: J. Mol. Graphics doi: 10.1016/S0263-7855(96)00043-4 – volume: 54 start-page: 1474 year: 2011 ident: 10.1002/jcc.23365-BIB0027|jcc23365-cit-0027 publication-title: Sci. China Chem. doi: 10.1007/s11426-011-4333-8 – volume: 41 start-page: 9919 year: 2008 ident: 10.1002/jcc.23365-BIB0050|jcc23365-cit-0050 publication-title: Macromolecules doi: 10.1021/ma801910r – volume: 227 start-page: 5342 year: 2008 ident: 10.1002/jcc.23365-BIB0013|jcc23365-cit-0013 publication-title: J. Comput. Phys. doi: 10.1016/j.jcp.2008.01.047 – volume: 31 start-page: 1695 year: 1985 ident: 10.1002/jcc.23365-BIB0042|jcc23365-cit-0042 publication-title: Phys. Rev. A doi: 10.1103/PhysRevA.31.1695 – volume: 32 start-page: 1475 year: 2011 ident: 10.1002/jcc.23365-BIB0021|jcc23365-cit-0021 publication-title: J. Comput. Chem. doi: 10.1002/jcc.21717 |
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| Snippet | GALAMOST [graphics processing unit (GPU)‐accelerated large‐scale molecular simulation toolkit] is a molecular simulation package designed to utilize the... GALAMOST [graphics processing unit (GPU)-accelerated large-scale molecular simulation toolkit] is a molecular simulation package designed to utilize the... |
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| SubjectTerms | 1,2-Dipalmitoylphosphatidylcholine - chemistry Charged particles Computer Graphics Density Models, Molecular Molecular Dynamics Simulation - standards Molecular structure Particle Size Polymerization Polymers Polymers - chemistry polymers MD GPU anisotropic particles polymerization |
| Title | GALAMOST: GPU-accelerated large-scale molecular simulation toolkit |
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