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

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davidlmobley merged 2 commits into from
Jan 13, 2020
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Fix BRD4 solvated complex PDB files to include CONECT records #71

davidlmobley merged 2 commits into from
Jan 13, 2020

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@jchodera
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@jchodera jchodera commented Jan 12, 2020

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
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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
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davidlmobley commented Jan 13, 2020

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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PDB files for BRD4 parameterized systems are missing CONECT records

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@jchodera @davidlmobley