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<TITLE>pre-compiled MacOS 3.3.2 gmx_sumi error </TITLE>
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<FONT FACE="Lucida Grande"><SPAN STYLE='font-size:11pt'>Dear users,<BR>
<BR>
I have the precompiled macosx 3.3.2 package, and I’m getting the following error during a PR mdrun:<BR>
<BR>
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Program mdrun, VERSION 3.3.2<BR>
Source code file: network.c, line: 437<BR>
<BR>
Routine should not have been called:<BR>
gmx_sumi<BR>
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<BR>
I see in the list archives that there is a bug in 3.3.2 that makes this happen.<BR>
<BR>
Can I fix this? Or do I need to compile a newer version (that is supposedly fixed) in order to do any work?<BR>
<BR>
Also, the pre equilibration steps of the protein and protein in water/salt do not converge to anything near<BR>
Fmax<1, which is what was stated in the tutorial that I am doing.<BR>
<BR>
Isn’t the MacOSX precompiled binary only single precision, and what the heck good is that if nothing can converge??????<BR>
<BR>
Can someone please help me decide on a gmx package to install that will actually work so I can get through a single tutorial.<BR>
<BR>
(Sorry, but I’ve tried the drug/protein tutorial (trypsin) listed on the gromacs beginners site and that was a complete nightmare because it was so old.<BR>
Then I finally decided to try the molecular modeling practical at <a href="http://nmr.chem.uu.nl/~tsjerk/course/molmod/md.html">http://nmr.chem.uu.nl/~tsjerk/course/molmod/md.html</a> 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!)<BR>
<BR>
Sorry for the rant, but I would love to sent down the right direction, so I can get some real work done.<BR>
<BR>
Thanks for any and all help!! (Sorry again for the rant.)<BR>
<BR>
Dean<BR>
<BR>
<BR>
Dr. Dean Cuebas, Associate Professor of Chemistry<BR>
<a href="deancuebas@missouristate.edu">deancuebas@missouristate.edu</a>, Ph 417-836-8567 FAX 417-836-5507<BR>
Dept. of Chemistry, Missouri State University<BR>
Springfield, Missouri 65897<BR>
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