GitLab

Committing FFTWs to work with complex conjugate arrays. Decoupled energy and force calculation into two separate kernels.

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

Continuing to convert AmoebaMultipoleForce: implemented routines to get system multipole moments and potential at grid points.  Some bug fixes.

Replaced AmoebaUreyBradleyForce and AmoebaTorsionForce by HarmonicBondForce and PeriodicTorsionForce

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