[gmx-users] cooling the system "NVT" ensemble
jesbman at rediffmail.com
Wed Jul 30 10:55:15 CEST 2008
Dear GROMACS users,
A method to locate glass transtion temperature of liquids is reported by Stanley et al, PRL 2004, 93, pp 047801: system is cooled initially and then is heated , in the range 0K-400K, in a "modified" NVT ensemble. (Total energies of the system with respect to temp. is plotted, a kink in the plot is refered to the glass transition)
In a standard NVT simulation, To is constant. In this method, the Berendsen thermostat is used but, at everytime step, the bath temperature To is updated such that
To(t)= To(t=0) + deltaT, with deltaT= cooling/heating * timestep.
This is done at every time step before rescaling the velocities.
Now, I would like to know how can I 'impliment' this in a GROMACS version; I mean where should I modify the code? Or is there any other way to achieve this without modifying the code?
Is it /usr/local/gromacs/src/mdlib/tgroup.c ?
Thanks for your help,
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