Drude-compatible GROMACS code

User discussions
1

I can’t properly compile the Drude-compatible GROMACS code, the one present on CHARMM website (http://mackerell.umaryland.edu/charmm_drude_ff.shtml). Once I have ‘make check’ I have the following errors
1 - TestUtilsUnitTests (SEGFAULT)
3 - CommandLineUnitTests (SEGFAULT)
8 - OnlineHelpUnitTests (SEGFAULT)
9 - OptionsUnitTests (SEGFAULT)
16 - AnalysisDataUnitTests (SEGFAULT)
17 - SelectionUnitTests (SEGFAULT)
18 - TrajectoryAnalysisUnitTests (SEGFAULT)
21 - regressiontests/simple (Failed)
22 - regressiontests/complex (Failed)
23 - regressiontests/kernel (Failed)
24 - regressiontests/freeenergy (Failed)
25 - regressiontests/pdb2gmx (Failed)
26 - regressiontests/rotation (Failed)

I have tried to change Cmake options several times in vain. I can do all the basic stuff except for the NVT equilibration phase with lagrangian dynamics.

Thank you in advance,

2

There are no tests that actually validate the Drude features, so all of these are generic failures. You should look at the output in each directory to determine why they failed, but I suspect it is simply because the .tpr version has been incremented in the Drude branch but the tests are not in sync with that change. So, in short, there is no way to test the Drude branch at the moment. I have done my own tests by comparing forces and energies between CHARMM and GROMACS and I know the implementation is robust, but there is no automated checking that a user can do.