On Thu, Aug 16, 2012 at 1:57 PM, tarak karmakar <tarak20...@gmail.com> wrote: > Dear All, > > In my simulation I want the temperature of the system to be reached at > 300 K only after 3 ps. But after 3ps I see temperature became 402 K. > So am I doing any mistake in the '.mdp' file given below? >
> > ;temperature coupling is on > Tcoupl = berendsen > tau_t = 0.01 > tc_grps = system > ref_t = 0 > Your tau_t seems too short. A value of 0.5 to 1 ps is normally recommended and used in publications such as [1]. I'm not sure how realistic such short tau_t is. Also, I'm not sure if a more standard tau_t would behave with such short allealing cycles. Is tehre any special reason to use this short cycle istead of an usual velocity generation (gen_vel)? [1] Carl Caleman, Paul J. van Maaren, Minyan Hong, Jochen S. Hub, Luciano T. Costa and David van der Spoel Force Field Benchmark of Organic Liquids: Density, Enthalpy of Vaporization, Heat Capacities, Surface Tension, Isothermal Compressibility, Volumetric Expansion Coefficient, and Dielectric Constant, J. Chem. Theor. Comput., 8, 61-74 (2012) doi: 10.1021/ct200731v -- Elton Carvalho Tel.: +55 11 3091-6985/6922 Dept Física dos Materiais e Mecânica Instituto de Física Universidade de São Paulo P.O. Box 66318 - 05314-970 São Paulo-SP, Brazil -- gmx-users mailing list gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users * Only plain text messages are allowed! * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! * Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
