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使用Molclus中的genmer生成Sc原子内嵌C60的构型时，我不太会如何把Sc原子限制在C60的内部，尝试如下方式，显示Sc单体不能被放置，我不知道如何修改，恳请各位老师解答
ngen= 10 // The number of configurations expected to be generated. Default: 1
ngenmust= 0 // The number of configurations must to be generated. Default: 0 (No requirement)
step= 0.1 // Step size to grow monomer from cluster center, larger value leads to faster calculation but lower accuracy. Default: 0.1
ishuffle= 0 // 0: Don't shuffle the sequence of monomer types 1: Shuffle the sequence. Default: 0
imoveclust= 0 // 1: Move geometry center of the constructed clusters to (0,0,0) 0: Keep initial position. Default: 1
irandom= 1 // 0: Result of each time of execution will be identical 1: Will be different to due use of different random seed in each run. Default: 1
iradtype= 1 // 0: Use CSD covalent radii to detect contacts 1: Use Bondi vdW radii. Default: 1
radscale= 1.0 // Scale factor of atomic covalent and vdW radii. Default: 1.0
maxemit= 300 // The maximum number of attempts of emitting monomer. Default: 300
---- Below are number (may with options) and .xyz file of each type of monomer ----
1 norot
examples/C60.xyz
1 rmax 3.5
examples/Sc.xyz
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发表于 Post on 2025-12-10 11:50:51
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发表于 Post on 2025-12-10 23:20:09