| commit | 253b576b2c6581490190f62912da72f4e3744f58 | |
| author | Berk Hess <hess@kth.se> | |
| Fri, 6 Dec 2019 13:39:28 +0000 (6 14:39 +0100) | ||
| committer | Paul Bauer <paul.bauer.q@gmail.com> | |
| Wed, 18 Dec 2019 10:34:07 +0000 (18 11:34 +0100) | ||
| tree | 46c958ee4eb06ec1a7542e1ca18271126deec9b8 | treesnapshot (tar.gz zip) |
| parent | c557a8c92162d22a8eb0e1d8eb5c9ad7e52bb42a | commitdiff |
Change grompp decoupling SD warning to note
The warning that grompp issues when decoupling a molecule
without the use of the SD integrator has been changed to a note,
since there are valid use cases for using normal MD when not
running in the completely decoupled state.
Note that checking for actual decoupled VdW states requires a lot of
code and would still not be 100% correct.
Fixes #2767
Change-Id: I55c84afcbcb7b19bdb8a7a8bc586a65c50f8d0c1
The warning that grompp issues when decoupling a molecule
without the use of the SD integrator has been changed to a note,
since there are valid use cases for using normal MD when not
running in the completely decoupled state.
Note that checking for actual decoupled VdW states requires a lot of
code and would still not be 100% correct.
Fixes #2767
Change-Id: I55c84afcbcb7b19bdb8a7a8bc586a65c50f8d0c1
| docs/release-notes/2020/major/miscellaneous.rst | diffblobblamehistory | |
| src/gromacs/gmxpreprocess/readir.cpp | diffblobblamehistory |