GitLab

CustomNonbondedForce.cpp, CudaNonbondedUtilities.cpp and CudaKernels.cpp are now fully reverted to 3478.

LPW attempted bugfixes: (1) Changed unit multipliers in AmoebaVdwForce::getParticleParameters (2) Sorted vectors in exclusionLists so it agrees with atomExclusions

OpenCLArray is no longer templatized and doesn't provide a host buffer.  This is in preparation for adding mixed/double precision support.

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

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

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