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(parent: 513813b) | patch
Fixed minor issue with NPT conserved energy
authorMark Abraham <mark.j.abraham@gmail.com>
Sat, 20 Sep 2014 10:48:41 +0000 (12:48 +0200)
committerMark Abraham <mark.j.abraham@gmail.com>
Thu, 9 Oct 2014 14:28:31 +0000 (16:28 +0200)
commite336499626008e8ff06b1648c1b7afbab38c949b
treefba4d63e36b243e350259d936bc3b3182c11d654tree | snapshot
parent513813b51406baae3a1b6835daf50017d0f9cb7fcommit | diff
Fixed minor issue with NPT conserved energy

The value of the number of degrees of freedom in a group is a real,
but it was being truncated to an integer before promoting it back to a
real. This is wrong, whether or not the number can reasonably be
non-integral. This only affected the conserved energy quantity,
not the kinetic or total energy used for coupling and output.

Change-Id: I5fcb6428dc0e333cabd79262cc2a9cffa5fec03a
src/gromacs/mdlib/coupling.c diff | blob | history
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