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swapped coordinate picker #2

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swapped coordinate picker #2

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  • now using bond length, bond angle, and dihedral angle to suggest terminal cap atom coordinates. parameters come from AMBER14.
  • also added test case of glucagon peptide, PDBID 1gcn.
  • also added minimize.py to demonstrate the output works with AMBER14

happy to revise anything if you'd like!

@ljmartin
swapped coordinate picker
e77f2df 
now using bond length, bond angle, and dihedral angle to suggest terminal cap atom coordinates
@ljmartin ljmartin mentioned this pull request Mar 30, 2025
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