Hi Itamar, In my experience, the 4.5 series appears to be slightly less tolerant of unstable systems than the 4.0 series. Try minimizing and/or equilibrating your system longer. See http://www.gromacs.org/Documentation/Errors and http://www.gromacs.org/Documentation/Terminology/Blowing_Up
MZ On Wed, Aug 17, 2011 at 7:16 PM, Itamar Kass (Med) <itamar.k...@monash.edu> wrote: > Hi Matthew, > > Thanks for the reply. First, I don't thinks it is poorly compiled bin, as I > used both GROMACS compiled by me (on my machine) or by the sys-admin on > Linux cluster or blue-gene. > > The simulations using 4.5.4 crashed giving LINCS error, which is not the > case with 4.0.7 (using the same mdp and pdb files). Second, I don't thinks > it is poorly compiled bin, as I used both GROMACS compiled with me (on my > machine) or by the sys-admin on Linux cluster/blue-gene. > > cheers, > Itamar -- gmx-users mailing list gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
