| commit | a6c5fd355d6b4f3a9ccac856c1582b954939e898 | |
| author | David van der Spoel <spoel@xray.bmc.uu.se> | |
| Fri, 18 Sep 2015 15:11:57 +0000 (18 17:11 +0200) | ||
| committer | David van der Spoel <spoel@xray.bmc.uu.se> | |
| Tue, 29 Sep 2015 07:59:39 +0000 (29 09:59 +0200) | ||
| tree | 94575a692d266e192c44d82d6ae58c5408fb820e | treesnapshot (tar.gz zip) |
| parent | 9e7f2b6e07b8c94109a0ef65bcced38abac7e4eb | commitdiff |
Fixes bug in the computation of Coefficient of Thermal Expansion
Between release-4-6 and release-5 an bug was introduced calling the
routine analyse_ener with the wrong flag. The flag bFluct can be set
to subtract the average before computing the ACF (which is a remnant
from old code which is being fixed in patch
https://gerrit.gromacs.org/#/c/4310/).
As a result of the incorrect usage of this flag to analyse_ener the stored
energy would be modified yielding an incorrect
Coefficient of Thermal Expansion. (By passing the -nmol option which is needed
for fluctuation property calculations the wrong option would be activated).
Change-Id: I303206c3118c2d5bb499ba4c04a94fe9de2c7992
Between release-4-6 and release-5 an bug was introduced calling the
routine analyse_ener with the wrong flag. The flag bFluct can be set
to subtract the average before computing the ACF (which is a remnant
from old code which is being fixed in patch
https://gerrit.gromacs.org/#/c/4310/).
As a result of the incorrect usage of this flag to analyse_ener the stored
energy would be modified yielding an incorrect
Coefficient of Thermal Expansion. (By passing the -nmol option which is needed
for fluctuation property calculations the wrong option would be activated).
Change-Id: I303206c3118c2d5bb499ba4c04a94fe9de2c7992
| src/gromacs/gmxana/gmx_energy.c | diffblobblamehistory |