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(parent: 5d3cdf0) | patch
proposed fix for redmine bug #3403
authorChristian Blau <cblau.mail@gmail.com>
Fri, 17 Apr 2020 13:57:50 +0000 (13:57 +0000)
committerPaul Bauer <paul.bauer.q@gmail.com>
Fri, 17 Apr 2020 13:57:50 +0000 (13:57 +0000)
commit24595dbb0f2390f4865b223dd37b3dc04eeafa81
tree71ba5b033176bb0c820c5df1c62a4a55065dc0e2tree | snapshot
parent5d3cdf0e2575594ec8b1648117dbd8b879711fe9commit | diff
proposed fix for redmine bug #3403
Fixes #3403 by preventing the free energy kernel from skipping pairs
that are beyond the cutoff but also in the exclusion list generated by
couple-intramol=no. Forces calculation of the reciprocal-space Ewald
component for those pairs in the free energy kernel. Also extends the
size of the relevant tables to rcoulomb+tabext to avoid getting nonsense
energies/forces beyond the cutoff. Molecules being decoupled in this way
should be smaller than rcoulomb+tabext.
src/gromacs/ewald/pme_load_balancing.cpp diff | blob | history
src/gromacs/gmxlib/nonbonded/nb_free_energy.cpp diff | blob | history
src/gromacs/mdlib/forcerec.cpp diff | blob | history
src/gromacs/mdlib/forcerec.h diff | blob | history
src/gromacs/nbnxm/benchmark/bench_setup.cpp diff | blob | history
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