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)

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()

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 

Fixed problem w/ AmoebaVdwForce.areParticlesIdentical() that was preventing particles from being reordered

WCA force now written directly to cuda.force4 array

Converted CUDAStream SysStream[0] and DevStream[0] references to SysData & Devdata

Moved AMOEBA include files to plugins/amoeba/openmmapi/include/openmm to be consistent w/ outlay other plugins, ...

Added diagnostics for handling reorder of atoms

Bug in Urey-Bradley force calculation fixed

Removal SASA code
Versioning introduced in AmoebaTinkerParameterFile
Decomposition of PME forces included in prm files