Andrew, Look here: http://www.sciencedirect.com/science/article/pii/S0022286004002765
I believe the VACs there are the same that you've showed us. So, you are on the safe side, as for me. -- Dr. Vitaly V. Chaban, Department of Chemistry University of Rochester, Rochester, New York 14627-0216 > If you have time, could you please look at my result at > http://www.andrew.cmu.edu/user/adeyoung/velacc_may23.pdf and see if you > think it is a qualitatively reasonable result? My main concern is the first > local minimum, which I have labeled with an arrow on the plot. This minimum > is in the _positive_ regime, which I believe (but I am not sure) cannot > correspond to the recoil of atoms when they collide. > > In my pdf file I have displayed the parameters I have used for equilibration > and dynamics. To summarize, I have used the leap frog algorithm with 2 ns > equilibration in 1 fs steps, and 5 ns dynamics in 1 fs steps. For dynamics, > I have saved configurations every 2 fs. Although my result from g_velacc > has velocity autocorrelation frunction data from 0 to 1000 ps, the function > decays rapidly to zero (as it should, I think, because the velocity rapidly > decorrelates since the atoms/molecules "forget" their initial velocities), > so I have plotted only from 0 to 1 ps. I am running Gromacs version 4.5.4. -- 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
