不是，是把表面和小分子各当作一个单体，禁用表面的旋转，并把表面中心位置作为原点。然后生成结构即可。建议使用范德华半径，用共价半径容易导致表面变形。比如这样:
ngen= 100 // 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= 100000 // 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 rmax 0 norot cenxyz 2.94947 5.10149 5.14544
Co2P-0001.xyz
1 zmin 0 xmin -3 ymin -3 xmax 3 ymax 3
H.xyz