You haven't adjusted the temperature on the production mdp file, it's still 300 K.
J On Mon, May 22, 2017 at 12:37 PM, ZHANG Cheng <[email protected]> wrote: > Dear Gromacs, > I am performing 370 K MD based on Justin's tutorial. > http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin/ > gmx-tutorials/lysozyme/index.html > > > After "Step Five: Energy Minimization", I need to do NVT, NPT and a > production run. > > > I think I need to change 300 K to 370 K in three mdp files. Specifically, > > > 1) In the NVT: > ref_t = 370 370 ; reference temperature, one for each group, in > K > gen_temp = 370 ; temperature for Maxwell distribution > > > > 2) In the NPT: > ref_t = 370 370 ; reference temperature, one for each group, in K > > > 3) In the production run: > ref_t = 300 300 ; reference temperature, one for > each group, in K > > > Can I ask if these are the adjustments I need to do, and if there are > something else I need? Thank you. > > > Yours sincerely > Cheng > -- > 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 [email protected]. > -- 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 [email protected].
