| commit | 62ce01c007d3bebc55245adf678dc3e9c13c2f42 | |
| author | Berk Hess <hess@kth.se> | |
| Fri, 20 Jan 2017 10:27:36 +0000 (20 11:27 +0100) | ||
| committer | Berk Hess <hess@kth.se> | |
| Fri, 20 Jan 2017 10:31:56 +0000 (20 11:31 +0100) | ||
| tree | dd50c18e45c5d26ad4d5809711adcf428a3228c9 | treesnapshot (tar.gz zip) |
| parent | 1d52685ab67e5f6a935d5171549933da6f4c7e18 | commitdiff |
Only predict shells with velocities
For integrators without velocities (EM, NM, BD), shells are now only
predicted for the initial configuration, because velocities are
required for predicting shells at normal integration steps.
Change-Id: If585d2b221a87b829fafa1b9f775a8bd5bc53498
For integrators without velocities (EM, NM, BD), shells are now only
predicted for the initial configuration, because velocities are
required for predicting shells at normal integration steps.
Change-Id: If585d2b221a87b829fafa1b9f775a8bd5bc53498
| src/gromacs/mdlib/shellfc.cpp | diffblobblamehistory |