GROMACS 2016.5 Release Notes

These release notes document the changes that have taken place in GROMACS since version 2016.4 to fix known issues. It also incorporates all fixes made in version 5.1.5 (which was the last planned release in that series).

• Fixes where mdrun could behave incorrectly
  • Fixed triclinic domain decomposition bug
  • Required -ntmpi with setting -ntomp with GPUs
  • Prevented dynamic load balancing activating immediately after exchange
  • Avoided confusing message at end of non-dynamical runs
  • Changed to issue fewer messages when -cpi checkpoint file is not present
  • Disallowed combination of PME-user and Verlet cutoff
  • Added missing Ewald correction for pme-user
  • Fixed thread-MPI rank choice for orientation restraints
  • Fixed nstlist increase warning print
  • Removed incorrect comment for CHARMM tips3p
  • Fixed incorrect dV/dlambda for walls
  • Fixed warning for confout with periodic molecules
  • Fixed wrong megaflop accounting
• Fixes for gmx tools
  • Fixed gmx grompp net charge check
  • Extended gmx grompp missing energy term message
  • Fixed gmx genion charge summation accuracy
  • Fixed gmx check for tprs with different #atoms
  • Fixed gmx grompp with Andersen massive and no COM removal
• Improved documentation
  • Updated documention of Nose-Hoover output
  • Clarified docs for Fmax in EM