Hardfirst

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August undefined, 2024

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ONIOM结构优化中遇到的问题 - 量子化学 (Quantum Chemistry)

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Hardfirst

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WebThere are three Molecular Mechanics methods available in Gaussian. They were implemented for use in ONIOM calculations, but they are also available as independent … Web13 hours ago · 各位老师好，最近需要用的ONIOM方法优化蛋白结构过渡态，蛋白活性位点区域100个原子，MM区域有14000多个，用的方法是#T opt (calcfc,ts,noeigen) oniom (b3lyp/6-31G*:amber=hardfirst) geom=connectivity ，优化完结构之后正常收敛，需要做频率分析，发现输出文件大小有3GB，无法用gv ...

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