GitLab

add getByAtomicNumber to element.

ATOM lines should be 80 chars

Fix bug in gromacs top file parser

Look for gromacs include directory in a more flexible way

Documentation updates for 5.2

Reference implementation of CustomIntegrator did not initialize the random number seed correctly

Include a comment at the top of PDB files

PdbStructure records MODRES records

Added option to increase hydrogen mass

In rare situations, _matchResidue() would take a very long time to return

Fixes to adding hydrogens to RNA

Fixed some errors in definitions of hydrogens

Minor code cleanup

Fixed compilation errors on some platforms

Handle exceptions correctly inside getState()