Reply To: Minimization question

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June 3, 2011 at 1:20 pm #5709
Anonymous

    w/r/t rounding error, for small separations between atoms, isn’t VDW repulsive approximated as -8759.2 d/r + 5672 where d is the atom separation and r is the sum of the atomic radii? If this is correct, rounding errors may not be too important.

    w/r/r nblist_autoupdate, on my system, the following commands abort with the message given below
    from rosetta import *
    rosetta.init()
    core.set_boolean_option(‘run:nblist_autoupdate’, True )

    python26: ../src/utility/keys/KeyLookup.hh:309: static const K& utility::keys::KeyLookup::key(const std::string&) [with K = utility::options::OptionKey]: Assertion `i != m_.end()’ failed.
    Aborted