Features requested in Mini-grant application #2
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walcob
modified the milestones:
flexible peptide docking,
GeoFold folding pathway prediction,
molecular dynamics,
MolProbity
walcob
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Jan 21, 2016
Bug #1: When generating the movemap for minimization, it used the index of the chain instead of the pose as a whole. For example, if I were minimizing Chain A residue 6 and Chain B residue 6, the protocol would not distinguish between them. I have added the variable r_indx which should correspond to the residue's location in the Rosetta Pose. Bug #2: Recoloring of the grid stopped when it couldn't find the residue. I have fixed that so these unfound residues are now colored black. However, this is symptomatic of another bug in the program I have yet to locate. This bug deals with altLoc residues in the PDB file. More on that later.
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• New features need to be added, including flexible peptide docking, non-canonical amino acids, HMMSTR local structure design/prediction (Bystroff, 2000), GeoFold folding pathway prediction (Ramakrichnan, 2012), molecular dynamics, and MolProbity.
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