Miscellaneous

Status of MDModules that require an external library is now logged

Support status of CP2K QM/MM, Colvars, Plumed & Neural Network Potential modules along with the version of libraries they use are now reported in md.log and gmx --version.

Modular simulator reports why it cannot be used

When a Velocity-verlet integrator simulation cannot use the modular simulator, the reasons are logged. If the modular simulator was required by the user, a fatal error is given along with the reasons why it cannot be run.

Issue 5339

Invalid -nstlist value is now an error instead of a warning

An invalid (e.g., too large) -nstlist value now triggers a fatal error instead of falling back to the fixed value from the TPR.

Issue 5365