[gmx-users] g_sas: unable to reproduce data from original article of the DCLM (Eisenhaber1995)
teemu.murtola at gmail.com
Fri Feb 28 05:49:45 CET 2014
On Thu, Feb 27, 2014 at 4:09 PM, Teemu Murtola <teemu.murtola at gmail.com>wrote:
> I'll post additional information once I have had time to test more cases.
I have now created <http://redmine.gromacs.org/issues/1445> to track the
issue, and uploaded a fix to Gerrit: <https://gerrit.gromacs.org/#/c/3199/>.
My current set of tests is here: <https://gerrit.gromacs.org/#/c/3200/>
Looking at the history, as described in the Redmine issue, this should
explain incorrect results with -nopbc. The Redmine issue also provides an
explanation for why 4.0.4 gives the same results with -pbc and -nopbc. This
doesn't explain why it gives a slight underestimation with -pbc in 4.6.3,
but you could try repeating the tests with the fixed version to see whether
the PBC treatment or something else is giving rise to the underestimation.
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