search

locsmith / xcamshift

xcamshift - a port of the camshift chemical shift force-field for xplor-nih
1 stars 0 forks source link

energies are not limited by tanh on negative errors #74

Closed locsmith closed 9 years ago

locsmith commented 9 years ago

if the chemical shift observed has a negative value if it is large enough it should be limited by the tanh roll-off function this is only occurring for positive errors

locsmith commented 9 years ago

To maintain compatibility with the GB3 10 step energy and forces test data set (which is currently hard to reproduce) we have to add a compatibility flag...