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Fix BRD4 solvated complex PDB files to include CONECT records - #71

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davidlmobley merged 2 commits into
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jchodera:fix-BRD4-PDBs
Jan 13, 2020
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Fix BRD4 solvated complex PDB files to include CONECT records#71
davidlmobley merged 2 commits into
MobleyLab:masterfrom
jchodera:fix-BRD4-PDBs

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@jchodera

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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

Script used:

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

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Thanks!

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PDB files for BRD4 parameterized systems are missing CONECT records

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