Hi everyone, I'm simulating a bead-spring polymer model (1600 chains and 10 beads per chain in a 26.6^3 box with pbc) with LJ and FENE potentials. I calculate the mean-square-displacement for different temperatures. For T=0.46 (in LJ units) I expected to get a plateau in the msd curve (glass transition)- but there is none. The curve for T=0.46 is similar to the one for T=1.0 (above glass transition) with only a small shift to lower values- but no plateau.
My .mdp-files look as follows: integrator = md-vv dt = 0.0035 nsteps = 100 nstxout = 1 nstvout = 1 nstfout = 1 nstlog = 1 ns_type = grid pbc = xyz periodic_molecules = yes rvdw = 1.12 rlist = 1.3 tcoupl = nose-hoover tc-grps = System tau_t = 20 ref_t = 55.32 vdwtype = Shift rcoulomb = 1.12 coulombtype = Reaction-Field-zero epsilon_rf = 0 I have 6 of these files, where only nsteps and nst*out are changed by multiplying them by 10 (so I get overlapping intervals for the msd). Is the ref_t correct? The results in the md.log file say T is about 89. Why do I not get a plateau? What did I not consider? Thanks in advance. Anja -- 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
