[gmx-users] pre-compiled MacOS 3.3.2 gmx_sumi error

Tsjerk Wassenaar tsjerkw at gmail.com
Sat Feb 21 12:02:12 CET 2009

Hi Dean,

Apparently I stopped reading somewhere before the end of your mail.
Our IT department had installed Gromacs 3.3.2, and most of the
students ran into the gmx_sumi error during the tutorial mentioned :(
A few students ran through the tutorial with Gromacs 4.0.2 without
problems. The only difference is that there's no need to add -np #
when setting up the simulation for multiple processors at the
production run step and that in the analysis g_energy doesn't take
names for term selections.
Probably the tutorial will be revised for 4.0.x before summer.

>> Then I finally decided to try the molecular modeling practical at
>> http://nmr.chem.uu.nl/~tsjerk/course/molmod/md.html after finding that is
>> was made Dec of 2008 and would therefore be "current", but unfortunately
>> they used gmx 3.3.1 which does NOT have the bug I described above... dead in
>> the water again!)

So after a bit of stripping, this actually reads:

>> unfortunately ... gmx 3.3.1 ... does NOT have the bug I described above

This gets me lost. Usually I want to not have such bugs (note the
functional split infinitive). Can you elaborate what you mean with

I'm reluctant to add such bugs to the tutorial, but other suggestions
are welcome :)



Tsjerk A. Wassenaar, Ph.D.
Junior UD (post-doc)
Biomolecular NMR, Bijvoet Center
Utrecht University
Padualaan 8
3584 CH Utrecht
The Netherlands
P: +31-30-2539931
F: +31-30-2537623

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