[gmx-users] diff behaviour from same .tpr file under v3.3 /3.3.2

Paul Rowntree rowntree at uoguelph.ca
Sat May 9 08:16:34 CEST 2009

Greetings All; 
I have reinstalled my Rocks cluster which went from CentOs4 to CentOs5 . I downloaded the Gromacs 3.3.2 RPMs, and although the examples work fine, my own simulations (surface tethered species, OPLS-AA) are blowing up, even though they are minimized as usual. I see no differences in the topologies, but the blow-up clearly starts near the tether points. I went back to a tpr file that worked well previously with v3.3, but even it diverges with the LINCs constraint failures after 10-50 ps, depending on the run. 

If all of the run information is in the tpr file, does this mean that the mdrun codes are significantly different? 
Should I expect to have similar levels of stability under different versions of gromacs? 

Are Gromacs v4 RPMs available? I did not see them on the website ... 

I thank you in advance for your help 

Prof. Paul Rowntree 
Dept. of Chemistry, University of Guelph 

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-users/attachments/20090509/97c5fdad/attachment.html>

More information about the gromacs.org_gmx-users mailing list