GitLab

added tests to TestCudaAmoebaVdwForce for dispersion correction using box of 216 water molecules
AmoebaVdwForce and AmoebaMultipoleForce now throw execptions if cutoff > 0.5*(box size)

Refactored code for calculating system multipole moments and multipole potential on a grid
to separate files (removed from kCalculateAmoebaCudaRotateFrame.cu and kCalculateAmoebaCudaElectrostatic.cu)

Added tests for system of 2 ions and 2 water molecules;
Removed TestCudaAmoebaPME.cpp

Removed calls to OBC GBSA for AMOEBA GK calculations; exception is now thrown if Grycuk algorithm is not specifed for calculating Born radii 

Added new tests to TestCudaAmoebaVdwForce; fixed bug in AmoebaVdw tapering; non-default AmoebaVdw rules for calculating combinded epsilon 
value changed to agree w/ TINKER

Continuing converting AMOEBA to the new CUDA platform: AmoebaOutOfPlaneBendForce, AmoebaStretchBendForce, AmoebaTorsionTorsionForce

Began converting AMOEBA to the new CUDA platform: AmoebaHarmonicBondForce, AmoebaHarmonicAngleForce, AmoebaHarmonicInPlaneAngleForce, AmoebaPiTorsionForce

Added AmoebaMultipoleForce::getSystemMultipoleMoments() to get system multipole moments; based on TINKER subroutine moments()

fixed problem w/ storage of PME induced dipoles