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(parent: 738eec3) | patch
Allow density-guided simulations to translate structure
authorChristian Blau <cblau.mail@gmail.com>
Tue, 8 Sep 2020 12:49:24 +0000 (12:49 +0000)
committerMagnus Lundborg <magnus.lundborg@scilifelab.se>
Tue, 8 Sep 2020 12:49:24 +0000 (12:49 +0000)
commit760a0e5257e6d5b781f8372de0c8aec74e3978ee
tree9c9cbea5c3a4905cacd2701d6938b2c9259ae18ctree | snapshot
parent738eec3f770499f53756bb81e08dfe06bdfba9c3commit | diff
Allow density-guided simulations to translate structure

Density-guided simulations acquire a new feature that allows a
user-defined shift on the structure before forces are calculated.

First step to address #3581
docs/reference-manual/special/density-guided-simulation.rst diff | blob | history
docs/release-notes/2021/major/features.rst diff | blob | history
docs/user-guide/mdp-options.rst diff | blob | history
src/gromacs/applied_forces/densityfitting/densityfittingforceprovider.cpp diff | blob | history
src/gromacs/applied_forces/densityfitting/densityfittingoptions.cpp diff | blob | history
src/gromacs/applied_forces/densityfitting/densityfittingoptions.h diff | blob | history
src/gromacs/applied_forces/densityfitting/densityfittingparameters.h diff | blob | history
src/programs/mdrun/tests/densityfittingmodule.cpp diff | blob | history
src/programs/mdrun/tests/refdata/DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProductTranslation.xml [new file with mode: 0644] blob
Local GROMACS mirror with custom stuff