User Activity

  • Committed [r544]

    Fix three issues for n-term proline. I) Add both H2 and H3 to proline. II) Fix crash related to H2 dihedral being defined by side-chain atom CD, which is not initially added in the initialisation of the chain. III) Handle that initialisation from pdb file, without --init-from-pdb, set the n-term phi angle to NAN. Both II) and III) resulted phaistos crashing.

  • Committed [r543]

    Fixed sirious bug in simulated annealing. This mc was approximately doing greedy optimization due to inheritance from Optimization instead of Simulation, providing the wrong acceptance_criterion method.

  • Committed [r542]

    Ensure the method hbpotential is const

  • Committed [r541]

    Fix problem with binary characters in pdb outpu...

  • Committed [r539]

    fix term rmsd-constraint copy constructor and i...

  • Committed [r538]

    Add option to calculate rmsd on heavy atoms (sk...

  • Committed [r537]

    Add atom iterator that skips hydrogen

  • Committed [r536]

    Fix rmsd calculation when ca-only=false for rms...

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2013-05-15 15:27:53



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