GitLab

Optimizations to updateParametersInContext()

Fixed error in SWIG wrapper for CustomIntegrator.addTabulatedFunction()

Bug fix

Optimized initializing interaction groups

CustomNonbondedForce with interaction groups uses neighbor lists

Fixed uninitialized memory

Merge changes from 7.2.1 into master branch

handles virtual_sites2 and nbfix in gromacs topology

- Test system is translated to the origin
- Energy is computed again after updating Gromacs input to reflect no-cutoff option (rcoulomb = rlist = rvdw = 0.0)

Updated version number to 7.2.1

Regenerated files to fix missing external bonds

Fix disulfides in Amber14

Merge changes from 7.2 branch to main branch

Added switchDistance option to ForceField.createSystem()

Fixed errors in LJ interactions with CHARMM36

Simplification to CudaArray and OpenCLArray