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各位老师好，我在分子动力学中，进行能量极小化步骤时，出现报错，报错如下：
Listed nonbonded interaction between particles 14786 and 14895 at distance 3.338 which is larger than the table limit 2.200 nm.
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This is likely either a 1，4 interaction, or a listed interaction inside a smaller molecule you are decoupling during a free energy calculation. Since interactions at distances beyond the table cannot be computed, they are skipped until they are inside the table limit again. You will onlyseethis message once, even if it occurs for several interactions IMPORTANT:This should not happen in a stable simulation, so there is D probablysomething wrong with your system. Only change the table-extension distance in the mdp file if you are really sure that is the reason.
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我有在公社中看到和我出现一样问题的帖子，知道是我的拓扑文件出现了问题，但是我反复检查了几遍，依然没法发现问题所在。所以想来求助一下各位老师。
em.mdp文件我用的是师兄用过的原文件，拓扑文件也在附件里面。
小分子的mol2文件用guassianview加氢后保存，保存后用acpype在线网站（https://www.bio2byte.be/acpype/status/xqxlwVdknA）生成的小分子的itp和gro文件，在acpype网站中，Charge Method选择的是user，Multiplicity是1，Net Charge是0，Atom Type为AMBER。
em.mdp文件我用的是师兄用过的原文件，拓扑文件也在附件里面。
希望各位老师能够帮我解决这个报错的问题。
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发表于 Post on 2023-3-14 08:53:41
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