The reason is the slow energy exchange between the gas and the solid.
On Thu, Sep 10, 2015 at 9:47 PM, Guiyuan Mo <g...@purdue.edu> wrote: > Okay. Thank you VV. > > But the simulation result show that the system temperature would go up to > 1000K after I turned off the Tcoupl for nC12 (by setting tau_t = -1). What > would be reasons? > > ------------------------------ > *From: *"Vitaly V. Chaban" <vvcha...@gmail.com> > *To: *"gmx-users" <gmx-us...@gromacs.org> > *Sent: *Thursday, September 10, 2015 8:37:52 PM > *Subject: *Re: [gmx-users] NVE+NVE: Two groups: one with Tcouple while > the other one not > > Sure. > > N2 heats the large moleculle which dissipates heat much more slowly and > does not have a thermostat to help it. > > > > > On Thu, Sep 10, 2015 at 9:09 PM, Guiyuan Mo <g...@purdue.edu> wrote: > > > Hi, > > > > > > I am modelling a box with two groups of molecule: N2 and C12H26. > > 1. Initially, NVT was used for both: > > > > ; Temperature coupling is on > > Tcoupl = nose-hoover > > tau_t = 1.0 1.0 > > tc-grps = N2 nC12 > > ref_t = 450 300 > > > > > > 2. Then I turned off the Tcoupl for nC12 (by setting tau_t = -1): > > > > ; Temperature coupling is on > > Tcoupl = nose-hoover > > tau_t = 1.0 -1 > > tc-grps = N2 nC12 > > ref_t = 450 300 > > > > > > What I expected was that nC12 was heated up by N2. However the system > > temperature would go much higher than 450K... We know this is not true. > > > > > > Does anyone can help me? Is there something wrong or needed to take care > > when using tau_t = -1? Thanks. > > > > > > Best, > > Mo > > -- > > 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.
