GitLab

Fixed an edge case bug for Gyrcuk Radii. If the radius (ri) of the atom being descreened is larger than sum of the separation distance (r) and scaled descreening radius (sk), then there is no descreening. This could happen for carbon atom (ri ~= 2) engulfing its bonded hydrogens (sk < 1).

CUDA Extrapolated polaraization test now obeys precision argument, and handles finite difference checks appropriately.

o Variable renaming in multipole electrostatics code, to avoid confusion.
o CUDA test case only runs finite difference test for the double precision test.

Modified dummy cuda getLabFramePermanentDipoles from getSystemMultipoles to getInducedDipoles Implementation

Added LabFramePermanentDipole function to the cuda kernels files, but it currently works as getSystemMultipoleMoments

Added LabFramePermanentDipole function to the cuda kernels files, but it currently works as getSystemMultipoleMoments

errors.

This copies the fix for the AmoebaTorsionTorsionForce over to the other two
forces that calculate angles via the inverse cosine -- specifically the in-plane
angle force and the stretch-bend force.  The TorsionTorsion fix did not
completely solve the occasional simulation blowup, although it did make it a
*lot* less frequent (it went from happening within 5 minutes to happening ~once
per day).