THE CALCULATION OF THE POTENTIAL OF MEAN FORCE USING COMPUTER SIMULATIONS

Roux B.

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THE CALCULATION OF THE POTENTIAL OF MEAN FORCE USING COMPUTER SIMULATIONS

机译：利用计算机模拟计算平均力

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The problem of unbiasing and combining the results of umbrella sampling calculations is reviewed. The weighted histogram analysis method (WHAM) of S. Kumar et al. (J. Comp. Chem. 13 (1992) 1011) is described and compared with other approaches. The method is illustrated with molecular dynamics simulations of the alanine dipeptide for one- and two-dimensional free energy surfaces. The results show that the WHAM approach simplifies considerably the task of recombining the various windows in complex systems. [References: 19]

机译：审查了不偏不倚和合并伞形抽样计算结果的问题。 S. Kumar等人的加权直方图分析方法（WHAM）。描述了（J.Comp.Chem.13（1992）1011）并将其与其他方法进行比较。一维和二维自由能表面的丙氨酸二肽的分子动力学模拟说明了该方法。结果表明，WHAM方法大大简化了在复杂系统中重新组合各种窗口的任务。 [参考：19]

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《Computer physics communications》 |1995年第3期|共8页
作者
Roux B.;
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正文语种 eng
中图分类计算机的应用;
关键词
Computer simulations; Umbrella sampling; Free energy surface; Potential of mean force; Alanine dipeptide; Monte-carlo data; Free-energy; Dynamics; Isomerization; Water;

机译：计算机模拟;伞采样;自由能表面;平均力势;丙氨酸二肽;蒙特卡罗数据;自由能;动力学;异构化;水;

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专利

1. THE CALCULATION OF THE POTENTIAL OF MEAN FORCE USING COMPUTER SIMULATIONS [J] . Roux B. Computer physics communications . 1995,第1a3期

机译：利用计算机模拟计算平均力
2. Force and heat current formulas for many-body potentials in molecular dynamics simulations with applications to thermal conductivity calculations [J] . Zheyong Fan, Luiz Felipe C. Pereira, Hui-Qiong Wang, Physical review . 2015,第9期

机译：分子动力学模拟中多体势的力和热电流公式及其在导热系数计算中的应用
3. COMPUTER SIMULATION OF p-PHENYLS WITH INTERACTION POTENTIALS FROM ab-initio CALCULATIONS [J] . I. Cacelli, G. Cinacchi, C. Geloni Molecular crystals and liquid crystals . 2003,第0期

机译：从头算计算中带有相互作用电位的对苯酚的计算机模拟
4. Fast Forces Calculations in the DL_POLY Molecular Simulation Package: Adapting the Program for a special-purpose computer MDM [C] . Kholmirzo Kholmurodov, Toshikazu Ebisuzaki, Kenji Yasuoka, World Multiconference on Systemics, Cybernetics and Informatics(SCI 2002) v.16: Computer Science III; 20020714-20020718; Orlando,FL; US . 2002

机译：DL_POLY分子模拟软件包中的快速力计算：使程序适合于专用计算机MDM
5. Sampling the potential energy surface of a DNA duplex damaged by a food carcinogen: Force field parameterization by ab initio quantum calculations and conformational searching using molecular mechanics computations. [D] . Wu, Xiangyang. 1999

机译：采样被食物致癌物破坏的DNA双链体的势能表面：通过从头算量子计算和使用分子力学计算进行构象搜索，对力场进行参数化。
6. Polarizable Simulations with Second order Interaction Model – force field and software for fast polarizable calculations: Parameters for small model systems and free energy calculations [O] . George A. Kaminski, Sergei Y. Ponomarev, Aibing B. Liu -1

机译：具有二阶交互模型的可极化模拟 - 用于快速可极化计算的强制场和软件：小型系统的参数和自由能量计算
7. Force and heat current formulas for many-body potentials in molecular dynamics simulations with applications to thermal conductivity calculations [O] . Fan, Z., Pereira, L., Wang, H., 2015

机译：分子动力学模拟中的多体势的力和热流公式，应用于热导率计算

THE CALCULATION OF THE POTENTIAL OF MEAN FORCE USING COMPUTER SIMULATIONS

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