博文
选择小分子附近的完整残基
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VMD: same residue as within 5 of (resname atp)#选择完整残基
within 5 of (resname atp) #只选择附近原子
Pymol:
select atp,resn atp
select v5,atp around 5 #选择5A内的原子
select v8res,byres v5 #选择这些原子对应的完整残基
ref:
http://www.ks.uiuc.edu/Research/vmd/vmd-1.3/ug/node142.html
https://pymolwiki.org/index.php/Select
https://blog.sciencenet.cn/blog-3375268-1097812.html
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