[gmx-users] g_sas: unable to reproduce data from original article of the DCLM (Eisenhaber1995)

Teemu Murtola 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.

Best regards,

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