| commit | 51051bed855f68b7212890f8aea48631fbce6edc | |
| author | Erik Lindahl <erik@kth.se> | |
| Thu, 22 Nov 2012 18:21:37 +0000 (22 19:21 +0100) | ||
| committer | Erik Lindahl <erik@kth.se> | |
| Thu, 22 Nov 2012 18:21:37 +0000 (22 19:21 +0100) | ||
| tree | 43152453215a0cc819547f67b1ac3cbb60461606 | treesnapshot (tar.gz zip) |
| parent | 8d19511de045f631713fe5b4a3c77e9d3738260b | commitdiff |
Implemented RMS-based force tolerance in gmxcheck
This patch reduces the number of false force errors
in trajectory comparisions significantly by scaling
the absolute tolerance by the RMS of the force
components. In addition, this also makes the abstol
argument independent of units. This new routine is
used for forces, virials and pressure, but not
coordinates or velocities.
Change-Id: I86b2a8cfe0612a2e7ec45f425d71b501c5d333be
This patch reduces the number of false force errors
in trajectory comparisions significantly by scaling
the absolute tolerance by the RMS of the force
components. In addition, this also makes the abstol
argument independent of units. This new routine is
used for forces, virials and pressure, but not
coordinates or velocities.
Change-Id: I86b2a8cfe0612a2e7ec45f425d71b501c5d333be
| src/kernel/tpbcmp.c | diffblobblamehistory |