GitLab

Began implementing new mixed precision model that does integration in double precision and force evaluation in single precision

Modified calculateElectrostaticPotentialForAtomGridPoint_kernel to apply periodic boundary conditions
Unit test for multipole grid potential changed to system comprised of 216 water molecules; 
Tinker potential values now based on PBC

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)

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

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);