In short, I can not save dipole moment directly. I can calculate dipole moment only using .trr file.
Nilesh > > On 10/18/12 1:45 PM, Javier Cerezo wrote: >> Hi >> >> The dipole is stored in the edr file, which output frequency is >> controlled by >> "nstenergy" option in the mdp parameter file. Set it appropriately >> during your >> run (nstenergy=0.003) but keep in mind that it should be a multiple of >> the time >> step. >> > > nstenergy cannot be set this way; it is an integer indicating the interval > (in > number of steps) for writing energy values. If the values have been saved > every > 2 ps, there is no way to retrieve them every 3 fs; if more frequent > information > is needed, it needs to be saved more frequently. > > -Justin > >> >> El 18/10/12 18:09, Nilesh Dhumal escribió: >>> Hello, >>> >>> I am calculating the dipole moment auto-correlation function for my >>> system >>> which have 128 cation and 128 anion. >>> >>> I am saving the trajectory at each 2 ps and using this trajectory for >>> further analysis. >>> >>> Can I save the dipole moment and three vectors at each 3 fs? >>> >>> >>> >>> Thanks >>> >>> Nilesh >>> >>> >>> >>> >> > > -- > ======================================== > > Justin A. Lemkul, Ph.D. > Research Scientist > Department of Biochemistry > Virginia Tech > Blacksburg, VA > jalemkul[at]vt.edu | (540) 231-9080 > http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin > > ======================================== > -- > 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
