Hello, I am running the simulation for ionic liquids. I initially did simulation with Gromacs VERSION 4.0.7 with "parrinello-rahman" pressure coupling. Here I pasted temperature and pressure coupling part of mdp file.
; Temperature coupling is on Tcoupl = v-rescale tau_t = 0.1 tc-grps =system ref_t = 350 ; Pressure coupling is on Pcoupl = parrinello-rahman pcoupltype = isotropic tau_p = 0.5 compressibility = 4.5e-5 ref_p = 1.0 We updated gromacs version to recent Gromacs VERSION 4.5.5. With these parameter during equilibration, I got the error "system is blowing up". I changed "parrinello-rahman" pressure coupling to berendsen and able to run the simulation. ; Temperature coupling is on ;Tcoupl = Nose-Hoover tau_t = 1.0 tc-grps =system ref_t = 400.0 ; Pressure coupling is on Pcoupl = berendsen; parrinello-rahman pcoupltype = isotropic tau_p = 0.5 compressibility = 4.5e-5 ref_p = 1.0 Is there any changes in recent version in pressure coupling? Thanks Nilesh -- 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.
