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.
