豆粑粑 guassian gjf2pdb

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本帖最后由 meatball1982 于 2018-5-2 16:11 编辑 Recently, have to convert gjf into pdb file. Two ways, 01 newzmat. 02 gjf 2 xyz. xyz 2pdb A toy example. wat.gjf % nproc=8 % m ...