| commit | 24595dbb0f2390f4865b223dd37b3dc04eeafa81 | |
| author | Christian Blau <cblau.mail@gmail.com> | |
| Fri, 17 Apr 2020 13:57:50 +0000 (17 13:57 +0000) | ||
| committer | Paul Bauer <paul.bauer.q@gmail.com> | |
| Fri, 17 Apr 2020 13:57:50 +0000 (17 13:57 +0000) | ||
| tree | 71ba5b033176bb0c820c5df1c62a4a55065dc0e2 | treesnapshot (tar.gz zip) |
| parent | 5d3cdf0e2575594ec8b1648117dbd8b879711fe9 | commitdiff |
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.
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.