GitLab

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

Fixed an edge case bug for Gyrcuk Radii. 

Fixed an edge case bug for Gyrcuk Radii. If the radius (ri) of the atom being descreened is larger than sum of the separation distance (r) and scaled descreening radius (sk), then there is no descreening. This could happen for carbon atom (ri ~= 2) engulfing its bonded hydrogens (sk < 1).