[MMTK] feature

Eric Zollars zollars at caltech.edu
Mon Oct 18 00:26:31 CEST 2004


Is there a built-in way to rotate a bond in a molecule using MMTK?  For
example, if I start with a tri-peptide what's the best way to rotate one
phi angle (or chi angle in a sidechain)?

Also, Konrad, it appears that peptide_ct in MMTK-2.5.1 is missing
{'HA2': 'HA', '2HA': 'HA'} in pdb_alternative.

Eric





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