Testing gromacs
The tests described in the following table were performed on September 24, 2024 to test whether the interface between gromacs and the master version of PLUMED is working correctly.
| Description of test | Status |
|---|---|
| MD code number of atoms passed correctly |  |
| MD code positions passed correctly | |
| MD code cell vectors passed correctly | |
| MD timestep passed correctly | |
| MD code masses passed correctly | |
| MD code charges passed correctly | |
| PLUMED virial passed correctly | |
| MD code potential energy passed correctly | |
| PLUMED forces on potential energy passed correctly |  |
| PLUMED contribution to virial due to force on potential energy passed correctly |  |