Hey Widya, In general, no, 15*2ns is not equal to 1*30ns. The reason for this lies in correlation and relaxation times. 15 simulations of 2ns give good statistics on relaxation and, if the system is equilibrated already, on short-term processes. A single simulation of 30 ns may relax to equilibrium, where a too short simulation does not and may show long term processes that extend 2ns. Yet a single simulation is only a single observation, such that the statistics are rather poor.
Hope it helps, Tsjerk On Jul 25, 2011 4:56 PM, "Widya Desmarani" <[email protected]> wrote: Dear gromacs user, I have been trying to look for an answer for my following question from our forum but still couldn't manage to find one. Probably it is trivial but I am not sure. Instead of running a single relatively long simulation (say for about 30 ns), is it acceptable if we simulate multiple short simulations (say 15 simulations where each of them is 2 ns), and then, all the resulted trajectories are merged/concatenated into one single trajectory with the amount of total simulation 30 ns? I am interested in investigating bulk properties of liquid, such as compressibility, diffusion, and dielectric. Many thanks. Regards, Widya -- gmx-users mailing list [email protected] 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 [email protected]. Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
-- gmx-users mailing list [email protected] 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 [email protected]. Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
