Dear Dr.Mark thank you for your attention How long is enough? for example I have run 200 ps for making npt(p=1 bar) for my system (300 nm^3) But the pressure is oscilating so much,and I can't be sure if it has converged or not! of course its average is approximately 5 bar (at the end of log file)
Do you have any idea? I know it is not any problem if a quantity is oscilating around it's converged value. thanks in advance for your reply On Sun, Apr 10, 2011 at 3:09 PM, Mark Abraham <mark.abra...@anu.edu.au>wrote: > On 10/04/2011 6:48 PM, mohsen ramezanpour wrote: > >> Dear All >> >> How can I determine the converged value of a simulation? >> Because the pressure has big oscilations around it's converging value but >> it is difficult to determine that value. >> > > Longer simulations on bigger systems. > > Mark > -- > 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 >
-- 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