| commit | e1e38bc34b826ed3b3cd9f9e06aa2b2eac168af0 | |
| author | Berk Hess <hess@kth.se> | |
| Sun, 28 Oct 2018 19:38:21 +0000 (28 20:38 +0100) | ||
| committer | Berk Hess <hess@kth.se> | |
| Wed, 31 Oct 2018 06:25:55 +0000 (31 07:25 +0100) | ||
| tree | af4a9c129879d74604f5c999640031427d8f9190 | treesnapshot (tar.gz zip) |
| parent | 509015640c6cda2ce6d0a9112838c6d85bbd7257 | commitdiff |
Correct grompp nstexpanded/nstcalcenergy check
With expanded ensemble, but without free-energy perturbation, grompp
would not check if nstexpanded was a multiple of nstcalcenergy.
If the latter was not the case, results might have been incorrect.
Also added a check in mdrun to catch old, incorrect tpr files.
Fixes #2714
Change-Id: I554351e2c9873a71efbc6e803134eb744e229f1d
With expanded ensemble, but without free-energy perturbation, grompp
would not check if nstexpanded was a multiple of nstcalcenergy.
If the latter was not the case, results might have been incorrect.
Also added a check in mdrun to catch old, incorrect tpr files.
Fixes #2714
Change-Id: I554351e2c9873a71efbc6e803134eb744e229f1d
| docs/release-notes/2019/major/bugs-fixed.rst | diffblobblamehistory | |
| src/gromacs/gmxpreprocess/readir.cpp | diffblobblamehistory | |
| src/gromacs/mdrun/md.cpp | diffblobblamehistory |