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Arbitrary-shape dielectric particles interacting in the linearized Poisson-Boltzmann framework: an analytical treatment

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Zenodo2022-12-12 更新2026-05-26 收录
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资源简介:

h_kmlsn.mat -- the coefficients h<sub>kmls,n</sub> calculated for n_max&lt;=50: one has h<sub>kmls,n</sub> = h<sub>kmlsn</sub>(k+1,m+1,l+1,s+1,n+1), where h<sub>kmlsn</sub> is a 5D array contained in h_kmlsn.mat (note that MATLAB indices must start from 1, while mathematically indices k, m, l, s, and n are &gt;=0). b_nml_approx.m -- it approximates $b_{nml}(\tilde r,\tilde R)$ with a given parameter n_max; derivative_b_nml_approx.m -- it approximates the derivative of $b_{nml}(\tilde r,\tilde R)$ with respect to $\tilde r$ with a given parameter n_max; linear_system_two_bodies_direct_backslash.m -- a simple example of forming the global linear system (14) and solving it directly (without regularization) using the MATLAB "mldivide" (or backslash) operation GSK3beta.zip -- zipped directory with DelPhi files related to Sec. 5.1.3 (see ReadmeGSK3beta.txt); Arginine-Glutamate -- zipped directory with DelPhi files related to Sec. 5.1.4 (see ReadmeARGGlu.txt)

h_kmlsn.mat:存储了n_max≤50时计算得到的系数h_{kmls,n},该系数满足关系式h_{kmls,n} = h_{kmlsn}(k+1,m+1,l+1,s+1,n+1),其中h_{kmlsn}是h_kmlsn.mat中包含的五维数组(需注意:MATLAB的数组索引从1开始,而数学定义中k、m、l、s、n的取值均≥0)。 b_nml_approx.m:用于在给定参数n_max下,对$b_{nml}( ilde r, ilde R)$进行近似计算。 derivative_b_nml_approx.m:用于在给定参数n_max下,对$b_{nml}( ilde r, ilde R)$关于$ ilde r$的偏导数进行近似计算。 linear_system_two_bodies_direct_backslash.m:一个构建全局线性方程组(式14)并通过MATLAB的"mldivide"(即反斜杠\运算符)直接求解(未施加正则化)的简单示例。 GSK3beta.zip:包含与5.1.3节相关的DelPhi文件的压缩目录,详细说明参见ReadmeGSK3beta.txt。 Arginine-Glutamate:包含与5.1.4节相关的DelPhi文件的压缩目录,详细说明参见ReadmeARGGlu.txt。

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Zenodo
创建时间:
2022-12-12
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