On Fri, 24 Dec 2010 06:36:03 -0800 sreelakshmi ramesh <[email protected]> wrote: > Dear Gmx users, > I wanted to do a simulation with NVE > ensemble but i want the temprature to be always around 300k but in my > simulation the temp is 380k.I am usng leap frog as integrator .can > anyone help me out with this.how to do the velocity rescaling
NVE is constant energy, implying the sum of the potential and the kinetic energy is constant. The temperature is only the kinetic part, so it will fluctuate during an NVE run. Constant temperature corresponds to NVT or NPT, in which the system exchanges heat with a heat bath (NPT also has a pressure bath which tries to keep the pressure constant). -- ------------------------------------------------------ Mr. Jussi Lehtola, M. Sc., Doctoral Student Department of Physics, University of Helsinki, Finland [email protected] ------------------------------------------------------ Jussi Lehtola, FM, Tohtorikoulutettava Fysiikan laitos, Helsingin Yliopisto [email protected], p. 191 50632 ------------------------------------------------------ -- gmx-users mailing list [email protected] http://lists.gromacs.org/mailman/listinfo/gmx-users 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 [email protected]. Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
