Extraction of analytical potential function parameters from ab initio potential energy surfaces and analytical forces

J. M. Hayes; J. C. Greer

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Extraction of analytical potential function parameters from ab initio potential energy surfaces and analytical forces

机译：从头计算势能面和分析力提取分析势函数参数

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The program PAROPT has been written to extract forcefield parameters from ab initio calculations of potential energy surfaces (PES) and ab initio analytical forces. The ability to use either energies of forces, or a combination of the two to determine forcefield parameters is a novel feature of the program. Simulated annealing is used within the program to minimise the difference between a set of forces and energies calculated using ab initio techniques and the same quantities calculated using an empirical forcefield. Details of the program and methods used to extract forcefield parametrizations are presented.

机译：已编写程序PAROPT来从势能面（PES）的从头计算和从头分析力中提取力场参数。使用力的能量或两者的组合来确定力场参数的能力是该程序的新功能。在程序中使用模拟退火以最小化使用从头算技术计算出的一组力和能量与使用经验力场计算出的相同量之间的差异。介绍了用于提取力场参数化的程序和方法的详细信息。

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《Computer physics communications》 |2002年第3期|共23页
作者
J. M. Hayes; J. C. Greer;
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正文语种 eng
中图分类计算机的应用;
关键词
molecular mechanics; forcefields; atomistic simulation; parameter extraction;

机译：分子力学;力场;原子模拟;参数提取;

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1. Extraction of analytical potential function parameters from ab initio potential energy surfaces and analytical forces [J] . J. M. Hayes, J. C. Greer Computer physics communications . 2002,第3期

机译：从头计算势能面和分析力提取分析势函数参数
2. Accurate analytic He-H_2 potential energy surface from a greatly expanded set of ab initio energies [J] . Arnold I.Boothroyd, Peter G.Martin, Michael R.Peterson The Journal of Chemical Physics . 2003,第6期

机译：从头开始的能量极大扩展的集合，精确地分析了He-H_2势能面
3. Accurate analytic He-H_2 potential energy surface from a greatly expanded set of ab initio energies [J] . Arnold I.Boothroyd, Peter G.Martin, Michael R.Peterson The Journal of Chemical Physics . 2003,第6期

机译：从头开始的能量极大扩展的集合，精确地分析了He-H_2势能面
4. Potential and Orbital Functionals: Analytic Energy Gradients for OEP and Self-Interaction-Free Exchange-Correlation Energy Functional for Thermochemistry and Kinetics [C] . Weitao Yang Advances in Computational Methods in Sciences and Engineering 2005 vol.4B; Lecture Series on Computer and Computational Sciences; vol.4B . 2005

机译：势能和轨道功能：OEP的解析能梯度和热化学和动力学的无自相互作用交换相关能量能
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. Determination of effective potentials for the stretching of Cα ⋯ Cα virtual bonds in polypeptide chains for coarse-grained simulations of proteins from ab initio energy surfaces of N-methylacetamide and N-acetylpyrrolidine [O] . Adam K. Sieradzan, Harold A. Scheraga, Adam Liwo -1

机译：从N-甲基乙酰胺和N-乙酰吡咯烷的AB Initio能量表面粗粒子粗粒子粗粒子粗粒模拟中CανCα虚拟键的有效电位。
7. Ab initio potential energy surfaces for NH-NH with analytical long range [O] . Janssen, Liesbeth M. C., Groenenboom, Gerrit C., van der Avoird, Ad, 2009

机译：具有分析远程的NH-NH的从头算势能面
8. Comparative Study of Nonlocal Density Functional Theory and ab initio Methods:The Potential Energy Surface of sym-Triazine Reactions [R] . Pai, S. V., Chabalowski, C. F., Rice, B. M. 1996

机译：非局域密度泛函理论与从头算方法的比较研究：sym-三嗪反应的势能面

Extraction of analytical potential function parameters from ab initio potential energy surfaces and analytical forces

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