Hi, The purpose of these equilibration phases is to allow the system to relax to the desired temperature and pressure. Since you observed that this happened before starting your production MD ;-) then there's no issue. But in many cases you'll have an easier life if you do it the other way around.
Mark On Wed, Mar 30, 2016 at 5:23 PM Pradip Kaur <kaur.pradip...@gmail.com> wrote: > i have run posre_npt.mdp first and then posre_nvt.mdp by mistake but now > going through gromacs manual i found that posre_nvt.mdp is first run and > then posre_npt.mdp, but i have already started md.mdp run with > posre_nvt.pdb (which was last generated pdb file after mdrun of > posre_nvt.mdp ) there is no error till now, should i need to stop my run or > continue with it ? > -- > 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.
