GitLab

Update the Python application layer to use both force constants when building
the AmoebaStretchBendForce.

one in the Reference platform (pulled over via meld to limit possible mistakes).

Modified the AmoebaMultipoleForce.getSystemMultipoleMoments method with two extra arguments; toggle whether to evaluate energy/force and select maximum multipole order.

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

Removed test for system multipoles that included water molecules and ions and replaced w/ system comprised of just water molecules

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

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