使用
模块信息
介绍文档
| 编号 | 213 | |
| 名称 | GMX Ligand Parameterization | |
| 封面 | ![]() | |
| 描述 | 根据小分子pdb文件生成分子动力学模拟(GROMACS)所需的MOL2,GRO以及ITP文件。 | |
| 标签 | ||
| 作者 | WECOMPUT | |
| 发布时间 | 2022-10-09 10:40:45 | |
| 参考文献 | 1.O'Boyle NM, Banck M, James CA, Morley C, Vandermeersch T, Hutchison GR. Open Babel: An open chemical toolbox. J Cheminform. 2011 Oct 7;3:33. doi: 10.1186/1758-2946-3-33. PMID: 21982300; PMCID: PMC3198950.
2.Abraham, M. J.; Murtola, T.; Schulz, R.; Páll, S.; Smith, J. C.; Hess, B.; Lindahl, E., GROMACS: High performance molecular simulations through multi-level parallelism from laptops to supercomputers. SoftwareX 2015, 1-2, 19-25.
3.Case, D. A.; Darden, T. A.; Cheatham, I., T.E.; et al., AMBER 16, University of California, San Francisco, 2016.
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6.Wang J, Wolf RM, Caldwell JW, Kollman PA, Case DA. Development and testing of a general amber force field. J Comput Chem. 2004 Jul 15;25(9):1157-74. doi: 10.1002/jcc.20035. Erratum in: J Comput Chem. 2005 Jan 15;26(1):114. PMID: 15116359.
7.Lu T, Chen F. Multiwfn: a multifunctional wavefunction analyzer. J Comput Chem. 2012 Feb 15;33(5):580-92. doi: 10.1002/jcc.22885. Epub 2011 Dec 8. PMID: 22162017.
8.Neese F, Wennmohs F, Becker U, Riplinger C. The ORCA quantum chemistry program package. J Chem Phys. 2020 Jun 14;152(22):224108. doi: 10.1063/5.0004608. PMID: 32534543. | |



