Dear users, I have the precompiled macosx 3.3.2 package, and I¹m getting the following error during a PR mdrun:
------------------------------------------------------- Program mdrun, VERSION 3.3.2 Source code file: network.c, line: 437 Routine should not have been called: gmx_sumi ------------------------------------------------------- I see in the list archives that there is a bug in 3.3.2 that makes this happen. Can I fix this? Or do I need to compile a newer version (that is supposedly fixed) in order to do any work? Also, the pre equilibration steps of the protein and protein in water/salt do not converge to anything near Fmax<1, which is what was stated in the tutorial that I am doing. Isn¹t the MacOSX precompiled binary only single precision, and what the heck good is that if nothing can converge?????? Can someone please help me decide on a gmx package to install that will actually work so I can get through a single tutorial. (Sorry, but I¹ve tried the drug/protein tutorial (trypsin) listed on the gromacs beginners site and that was a complete nightmare because it was so old. 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 ³current², but unfortunately they used gmx 3.3.1 which does NOT have the bug I described above... dead in the water again!) Sorry for the rant, but I would love to sent down the right direction, so I can get some real work done. Thanks for any and all help!! (Sorry again for the rant.) Dean Dr. Dean Cuebas, Associate Professor of Chemistry deancue...@missouristate.edu, Ph 417-836-8567 FAX 417-836-5507 Dept. of Chemistry, Missouri State University Springfield, Missouri 65897
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