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(parent: 8d19511) | patch
Implemented RMS-based force tolerance in gmxcheck
authorErik Lindahl <erik@kth.se>
Thu, 22 Nov 2012 18:21:37 +0000 (19:21 +0100)
committerErik Lindahl <erik@kth.se>
Thu, 22 Nov 2012 18:21:37 +0000 (19:21 +0100)
commit51051bed855f68b7212890f8aea48631fbce6edc
tree43152453215a0cc819547f67b1ac3cbb60461606tree | snapshot
parent8d19511de045f631713fe5b4a3c77e9d3738260bcommit | diff
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
src/kernel/tpbcmp.c diff | blob | history
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