Testing simplemd
The tests described in the following table were performed on September 24, 2024 to test whether the interface between simplemd and the master version of PLUMED is working correctly.
WARNING: simplemd does not pass the virial to PLUMED and it is thus not possible to run NPT simulations with this code
| 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 | |
| PLUMED forces passed correctly |  |
| MD code potential energy passed correctly | |
| PLUMED forces on potential energy passed correctly | |