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本帖最后由 lining 于 2023-5-6 07:12 编辑
各位老师好，我的模拟体系是油包水乳状液，即油相中有一水滴，并施加一个沿x方向的电场，设置的周期性边界条件，审稿人认为使用周期性边界条件模拟电场环境不合理，审稿意见如下：1) GROMACS was used to carry out the MD study. However, caution should be taken when using periodic boundary conditions. Below is quoted from the GROMACS website:
"In a finite, non-periodic system with plain Coulomb interactions, the application of an electric field is straightforward and one could define a potential energy. But in most cases periodic systems are used. This is problematic, as dipoles will align with the field and build a net dipole in one periodic image. The interactions between this dipole and all its periodic images is a conditionally convergent sum. This leads to the, somewhat strange, effect that the boundary condition at infinity affects the energy of the system and the sampled conformations."
I am wondering how these problems are handled in this work.
请问周期性边界条件加电场是否合理？我该如何向审稿人解释使用周期性边界条件模拟电场环境的合理性呢？麻烦各位老师有空解答一下，感谢！
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发表于 Post on 2023-5-6 07:09:20
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