grompp now warns if macros in mdp “define” field are unused in topology¶
Macros defined in the mdp (with e.g. -DPOSRES) now cause a warning in grompp if they are not encountered while parsing the topology file
Introduced CMake variable GMX_VERSION_STRING_OF_FORK¶
To help users and developers understand which version of GROMACS is being used, anybody providing a forked version of GROMACS shall set GMX_VERSION_STRING_OF_FORK in the source code (or if necessary when running CMake). It will then appear in the log file and users will know which version and fork of the code produced the result.
Provide checksum to validate release tarballs¶
Released versions of GROMACS will now provide a checksum calculated from the files participating in building the binaries. When building GROMACS from the tarball, the files will be checksummed again and compared against the checksum generated during the release build. If the checksums don’t match, the version string is modified to indicate that the source tree has been modified, and the information is printed in the log files for the users. If checksumming has not been possible (either due to missing Python during installation, or because the original checksum file is missing), this is indicated through a different version string.
Updated physical constants to CODATA 2018¶
Reproducibility of computed quantities is easiest to achieve if software stays up to date with the standards. The values for standard units have thus been updated to conform with the data available here.
Change grompp warning about decoupling without SD to a note¶
The warning that grompp issues when decoupling a molecule without the use of the SD integrator has been changed to a note, since there are valid use cases for using normal MD when not running in the completely decoupled state.