| commit | ff05c6fc8993290e6b61af6c88c31edb485e6184 | |
| author | Berk Hess <hess@kth.se> | |
| Wed, 11 Mar 2020 16:25:59 +0000 (11 17:25 +0100) | ||
| committer | Paul Bauer <paul.bauer.q@gmail.com> | |
| Fri, 13 Mar 2020 07:35:37 +0000 (13 08:35 +0100) | ||
| tree | a23b047eaa7dd66af50d3882dffb69bd7a89a47d | treesnapshot (tar.gz zip) |
| parent | f7d8558332b66eefbed6c418a37abca0a039b5f4 | commitdiff |
Add tests for Ewald surface terms
Note that the surface-epsilon test with flexible bonds is currently
disabled as this functionality assumes whole molecules which is
currently not possible.
Change-Id: Icfe4d41abf12c5832c0d7757eb9dbe5631338f46
Note that the surface-epsilon test with flexible bonds is currently
disabled as this functionality assumes whole molecules which is
currently not possible.
Change-Id: Icfe4d41abf12c5832c0d7757eb9dbe5631338f46
| src/programs/mdrun/tests/CMakeLists.txt | diffblobblamehistory | |
| src/programs/mdrun/tests/ewaldsurfaceterm.cpp | [new file with mode: 0644] | blob |
| src/programs/mdrun/tests/refdata/EwaldSurfaceTerm_EwaldSurfaceTermTest_WithinTolerances_0.xml | [new file with mode: 0644] | blob |
| src/programs/mdrun/tests/refdata/EwaldSurfaceTerm_EwaldSurfaceTermTest_WithinTolerances_1.xml | [new file with mode: 0644] | blob |
| src/testutils/simulationdatabase/dipoles.gro | [new file with mode: 0644] | blob |
| src/testutils/simulationdatabase/dipoles.ndx | [new file with mode: 0644] | blob |
| src/testutils/simulationdatabase/dipoles.top | [new file with mode: 0644] | blob |