GitLab

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

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

fixed problem w/ storage of PME induced dipoles

Tony's changes to error handling in the CUDA platform so it throws exceptions instead of calling exit()

Removed debugging code

Check if aewald has been set; if not, then call NonbondedForceImpl::calcPMEParameters() to set aewald and grid dimensions

TorsionTorsion grids reordered, if needed, so that first angle is the 'slow' index
Fixes for MonteCarloBarostat 

Windows compiler did not like the following: std::max(std::max(gridSize.x, gridSize.y), gridSize.z);