Note that two constrained atoms correspond to one constraint. Cheers,
T. On Jul 12, 2014 12:01 PM, "Rasoul Nasiri" <nasiri1...@gmail.com> wrote: > On Sat, Jul 12, 2014 at 8:03 AM, Tsjerk Wassenaar <tsje...@gmail.com> > wrote: > > > Please just tell me how values of obtained T by g_traj can be corrected > > > when I use trajectory and tpr files of constrain MD simulations (OPLS) > as > > > an input? > > > > > > > > > T(corrected) = T(g_traj)*natoms/(natoms-nconstraints) > > > > > T(g_traj) > 0 269.581 > 1 271.064 > 2 271.309 > 3 271.205 > 4 271.499 > 5 270.868 > 6 272.247 > 7 271.59 > 8 271.614 > 9 270.598 > 10 271.662 > > Corrected T based on the abovementione formula: > > number of atoms : 96900 > number of constarined atoms = 66300 > > Corrected T > > 853.6732 858.3693 859.1452 858.8158 859.7468 857.7487 862.1155 > 860.035 860.111 856.8937 860.263 > > The desired temperature was 400K. > > > > > > > > Cheers, > > > > Tsjerk > > > > > Rasoul > > > > > -- > > Gromacs Users mailing list > > > > * Please search the archive at > > http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before > > posting! > > > > * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists > > > > * For (un)subscribe requests visit > > https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or > > send a mail to gmx-users-requ...@gromacs.org. > > > -- > Gromacs Users mailing list > > * Please search the archive at > http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before > posting! > > * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists > > * For (un)subscribe requests visit > https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or > send a mail to gmx-users-requ...@gromacs.org. > -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.