[gmx-users] NVT ,NVE tempearture pressure problem

JAVIER SACRISTAN jus29 at psu.edu
Wed Jun 28 00:48:41 CEST 2006

Hi Gromacs, This is a basic question I am running a simulation of a copolymer
and water at 325K and  ambient pressure. I do not understand why the
temperature in the box increases until 2000K , the pressure is really high as
well but Ebond, Eangle, Etors, EVdW does not change. Only the temperature start
increasing from 325K (target temperature) to 2000K


So  to discard some problem with water, I have run a simulation without water at
the same temperature and pressure and the results is almost the same, high
pressure during the simulation(almost constant) and tempearature increases from
325K to 1500K.


Any advice will be really appreciated.


Javier Sacristan Bermejo
115 Fenske Lab.
Computer Polymer Simulations

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