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MobleyLab / benchmarksets

Benchmark sets for binding free energy calculations: Perpetual review paper, discussion, datasets, and standards
BSD 3-Clause "New" or "Revised" License
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Fix BRD4 solvated complex PDB files to include `CONECT` records #71

Closed jchodera closed 4 years ago

jchodera commented 4 years ago

Fixes #70

This was easy to fix (using AmberTools 19) with ambpdb -conect:

for i in 1 2 3 4 5 6 7 8 9 10 ; do ambpdb -p BRD4-$i.prmtop -c BRD4-$i.crds -conect > BRD4-$i.pdb ; done
davidlmobley commented 4 years ago

Thanks!