biod.pnpi.spb.ru / alexxy / gromacs.git / commit
? search:
summary | shortlog | log | commit | commitdiff | tree
(parent: f8a8252) | patch
Densityfitting - enforce similarity increase with adaptive force scaling
authorChristian Blau <cblau@gwdg.de>
Tue, 22 Oct 2019 08:55:59 +0000 (10:55 +0200)
committerChristian Blau <cblau@gwdg.de>
Thu, 12 Dec 2019 14:49:41 +0000 (15:49 +0100)
commit41b79d8a387d71b5e50350a8727b83c39cb4129f
tree7cae136341e578427b73cda8bf47f1a566730785tree | snapshot
parentf8a8252cd2a4b7760167cbbce3dc3474ae1534e1commit | diff
Densityfitting - enforce similarity increase with adaptive force scaling

Previous to this patch, the force constant for density guided
simulations with adaptive force constant scaling was scaled up the same
amount that it was scaled down, not resulting in the announced enforced
increase in similarity. Now, the force constant is increased more strongly
than decreased, resulting in the desired enforced increase in similarity.

Change-Id: I5b149c79d91ea9e5ceeb5b0e7dce854bd6f34711
docs/reference-manual/special/density-guided-simulation.rst diff | blob | history
src/gromacs/applied_forces/densityfittingforceprovider.cpp diff | blob | history
Local GROMACS mirror with custom stuff