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.
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.
FFTW3 now builds with `CMAKE_C_COMPILER`¶
Previously, the cmake flag `-DGMX_BUILD_OWN_FFTW=ON -DGMX_FFT_LIBRARY=fftw3`
leads to FFTW3 being compiled with the system default compiler. The `CMAKE_C_COMPILER`
is now passed to the FFTW3 configure command.
Removed duplicate dihedral type definitions in the CHARMM27 force field¶
The CHARMM27 force fields files contained duplicates of definitions of dihedral
types for atom types CPH1 and CPH2. This did not affect correctness, but was
confusing and prevented strict error checking by gmx grompp.