| commit | 7387a098731a9b51f9f05c6d62059ee6d726358d | |
| author | Berk Hess <hess@kth.se> | |
| Mon, 3 Feb 2020 10:26:50 +0000 (3 11:26 +0100) | ||
| committer | Paul Bauer <paul.bauer.q@gmail.com> | |
| Wed, 5 Feb 2020 07:14:49 +0000 (5 08:14 +0100) | ||
| tree | 8b1b0dd164ee07d90ff1765d713d8b6a6db66f24 | treesnapshot (tar.gz zip) |
| parent | 14954eb0e52f819fb9cb83cb96bd60ae2573cc4e | commitdiff |
Actually fix PME forces with FE without perturbed q/LJ
PME would incorrectly ignore the mesh forces on perturbed atoms when
no charges or LJ atom types were actually perturbed.
This is because the "fix" in commit 12f01f79 incorrectly changed the
lambda value used for the PME forces from the actual lambda value
to 1 instead of to 0 as it should have been.
Fixes #2640
Fixes #3359
Change-Id: Ib19565bf017ddbd2fddc66c52be0ff9efc7e707c
PME would incorrectly ignore the mesh forces on perturbed atoms when
no charges or LJ atom types were actually perturbed.
This is because the "fix" in commit 12f01f79 incorrectly changed the
lambda value used for the PME forces from the actual lambda value
to 1 instead of to 0 as it should have been.
Fixes #2640
Fixes #3359
Change-Id: Ib19565bf017ddbd2fddc66c52be0ff9efc7e707c
| docs/release-notes/2019/2019.6.rst | diffblobblamehistory | |
| src/gromacs/ewald/pme.cpp | diffblobblamehistory |