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

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merged 2 commits into from
Jan 13, 2020
Merged

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

merged 2 commits into from
Jan 13, 2020

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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

@jchodera
Remediate BRD4 PDB files
17566f3 
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
@jchodera
Update README
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@davidlmobley
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Thanks!

@davidlmobley davidlmobley merged commit b82e603 into MobleyLab:master Jan 13, 2020
@jchodera jchodera mentioned this pull request Jan 14, 2020
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Successfully merging this pull request may close these issues.

PDB files for BRD4 parameterized systems are missing CONECT records
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@jchodera @davidlmobley