biod.pnpi.spb.ru / alexxy / gromacs.git / commit
? search:
summary | shortlog | log | commit | commitdiff | tree
(parent: 534a391) | patch
Introduce test checking freeze groups
authorPascal Merz <pascal.merz@me.com>
Wed, 17 Feb 2021 12:27:55 +0000 (12:27 +0000)
committerMark Abraham <mark.j.abraham@gmail.com>
Wed, 17 Feb 2021 12:27:55 +0000 (12:27 +0000)
commit9ed45f969149a0b772a91c4f5dc14b66abfe0b8a
tree88bb344654bf548d7979f171c2330e0076998d97tree | snapshot
parent534a3910fef75d70490e5806e23d7c8e556e4db6commit | diff
Introduce test checking freeze groups

This currently fails for the partially frozen velocities
of md-vv simulation. Fix is in the follow-up commit.

Refs #3849
src/gromacs/mdlib/constr.cpp diff | blob | history
src/programs/mdrun/tests/CMakeLists.txt diff | blob | history
src/programs/mdrun/tests/freezegroups.cpp [new file with mode: 0644] blob
src/testutils/simulationdatabase.cpp diff | blob | history
src/testutils/simulationdatabase/alanine_vacuo.gro [new file with mode: 0644] blob
src/testutils/simulationdatabase/alanine_vacuo.ndx [new file with mode: 0644] blob
src/testutils/simulationdatabase/alanine_vacuo.top [new file with mode: 0644] blob
Local GROMACS mirror with custom stuff