对称约束的傅里叶-莫尔斯框架用于紧凑的各向异性相互作用势
A Symmetry-Constrained Fourier--Morse Framework for Compact Anisotropic Interaction Potentials
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中文总结 AI 辅助
提出对称约束的傅里叶-莫尔斯框架，以紧凑表示各向异性相互作用势，用少量系数精确拟合手性螺旋能量面，并验证了其用于稳定构型模拟的可行性。
中文摘要 AI 辅助
大规模粗粒化模拟各向异性粒子需要保留取向依赖能量的紧凑相互作用模型。我们提出了一种对称约束的傅里叶-莫尔斯框架，其中径向相互作用由莫尔斯势描述，其取向依赖性由傅里叶展开描述。该表示随谐波分辨率系统地收敛，允许直接施加已知的取向对称性，并通过谐波截断和系数剪枝支持进一步缩减。其显式傅里叶结构也为构建或修改具有规定取向对称性的模型相互作用提供了自然基础。参数化仅需采样的相互作用景观，因此独立于用于生成参考数据的方法。我们针对手性α-聚丙氨酸螺旋的四类相互作用展示了该方法，用数十到数百个系数表示超过300000个参考能量值，同时以meV和mÅ级别的误差再现平衡相互作用特征。作为概念验证，使用简化解析势的分子动力学模拟产生了稳定的低温构型，表现出与先前通过蒙特卡罗模拟退火识别的局部有序模式定性一致的局部有序图案。
英文摘要
Large-scale coarse-grained simulations of anisotropic particles require compact interaction models that retain orientation-dependent energetics. We present a symmetry-constrained Fourier--Morse framework in which the radial interaction is described by a Morse potential and its orientational dependence by Fourier expansions. The representation converges systematically with harmonic resolution, allows known orientational symmetries to be imposed directly, and supports further reduction through harmonic truncation and coefficient pruning. Its explicit Fourier structure also provides a natural basis for constructing or modifying model interactions with prescribed orientational symmetries. The parameterization requires only a sampled interaction landscape and is therefore independent of the method used to generate the reference data. We demonstrate the approach for four interaction classes of chiral $α$-polyalanine helices, representing more than \num{300000} reference energy values with tens to a few hundred coefficients while reproducing equilibrium interaction features with meV- and mÅ-level errors. As a proof of concept, molecular-dynamics simulations using the reduced analytical potentials produce stable low-temperature configurations exhibiting local ordering motifs qualitatively consistent with those identified previously by Monte Carlo simulated annealing.
发表机构
- Institute of Physics, Technische Universität Chemnitz（开姆尼茨工业大学物理研究所）
- Departamento de Física, Universidade Estadual Paulista, Instituto de Geociências e Ciências Exatas（圣保罗州立大学地球科学与精确科学学院物理系）
- Institute for Radiation Physics, Helmholtz-Zentrum Dresden - Rossendorf（德累斯顿-罗森多夫亥姆霍兹中心辐射物理研究所）
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