That really depends on what property it is that you are interested in observing. You need to observe the dynamics of the property of interest, see over what time frames it changes, then ensure that you simulation time is enough to cover it equilibrating or changing.
Catch ya, Dr. Dallas Warren Drug Discovery Biology Monash Institute of Pharmaceutical Sciences, Monash University 381 Royal Parade, Parkville VIC 3052 [email protected] +61 3 9903 9304 --------------------------------- When the only tool you own is a hammer, every problem begins to resemble a nail. > -----Original Message----- > From: [email protected] [mailto:gmx-users- > [email protected]] On Behalf Of Za Pour > Sent: Wednesday, 8 May 2013 4:58 AM > To: [email protected] > Subject: [gmx-users] equilibration of the simulated systems > > Dear gmx users > would you please tell me how I can be sure that my simulation time is > long > enough? is it appropriate way to use g_energy program and calculate > total energy ? > thank you > > -- > 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
