lingyuzeng/vina_docking_batch
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lingyuzeng
2025-08-02 21:54:31 +08:00
commit 05ce8823f8
19 changed files with 13357 additions and 0 deletions
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21
config/TrpE_entry_1.box.pdb Normal file
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ATOM 1 Ne BOX X 1 -7.598 -19.783 -26.818 1.00 10.00 Ne
ATOM 2 Ne BOX X 2 22.402 -19.783 -26.818 1.00 10.00 Ne
ATOM 3 Ne BOX X 3 22.402 10.217 -26.818 1.00 10.00 Ne
ATOM 4 Ne BOX X 4 -7.598 10.217 -26.818 1.00 10.00 Ne
ATOM 5 Ne BOX X 5 -7.598 -19.783 3.182 1.00 10.00 Ne
ATOM 6 Ne BOX X 6 22.402 -19.783 3.182 1.00 10.00 Ne
ATOM 7 Ne BOX X 7 22.402 10.217 3.182 1.00 10.00 Ne
ATOM 8 Ne BOX X 8 -7.598 10.217 3.182 1.00 10.00 Ne
ATOM 10 Xe BOX X 8 7.402 -4.783 -11.818 1.00 10.00 Xe
CONECT 1 2
CONECT 1 4
CONECT 1 5
CONECT 2 3
CONECT 2 6
CONECT 3 4
CONECT 3 7
CONECT 4 8
CONECT 5 6
CONECT 5 8
CONECT 6 7
CONECT 7 8

6
config/TrpE_entry_1.box.txt Normal file
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center_x = 7.402
center_y = -4.783
center_z = -11.818
size_x = 30.000
size_y = 30.000
size_z = 30.000