biod.pnpi.spb.ru / alexxy / gromacs.git / commit
? search:
summary | shortlog | log | commit | commitdiff | tree
(parent: e40677d) | patch
Propagate from current rather than previous position
authorPascal Merz <pascal.merz@me.com>
Thu, 8 Apr 2021 21:58:15 +0000 (15:58 -0600)
committerMark Abraham <mark.j.abraham@gmail.com>
Sun, 11 Apr 2021 20:01:16 +0000 (20:01 +0000)
commit0a6b3a99c96a3f8db21013adbaf804044730bcc0
tree3e7c22a6f7f33149bf2d820eb6ca9fa25bee83b9tree | snapshot
parente40677d8005e79532e904c0ba10bc81b752d2cf1commit | diff
Propagate from current rather than previous position

The current implementation was using the previous position as a starting
point of position propagation. This is conceptually wrong: We want to
propagate starting from the current position.

This had no influence currently, as none of the algorithms present has
multiple position propagations per step. Moving forward, this does however
pose the risk of bugs.
src/gromacs/modularsimulator/propagator.cpp diff | blob | history
Local GROMACS mirror with custom stuff