GitLab

Specified units for getOPTCoefficients() routine and switched µ for mu, to avoid unicode writing errors.

The QI direct space energy uses the energy functional

    U = 1/4 (E_p µ_d + E_d µ_p)

while the code it replaced uses the equivalent form

    U = 1/2 E_p µ_d

Therefore the reciprocal and self terms have been adapted to use the more symmetric form.  The bad code yielded incorrect energies when PME is used AND µ_d and µ_p are different.  The forces and torques were not affected.

Optimizations to CPU platform

Updated version number to 7.0

Added default values for some arguments

Fixed compilation error on Windows

Added error checking for illegal variable names

Refactored test cases

Changes to generating nonbonded kernels

Fixed CustomExternalForce::usesPeriodicBoundaryConditions()

Typemaps

Created periodicdistance() function for CustomExternalForce

More typechecks

Resolve sigma = 0 problems from processAmberForceField