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, Jes
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