[gmx-users] Pressure annealing in Gromacs?

Jussi Lehtola jussi.lehtola at helsinki.fi
Wed Dec 2 15:37:10 CET 2009


I'm experiencing trouble converging the density of some heavy liquid
alcohols (after 10 ns of simulation the density is still changing
linearly). Is there any way to run pressure annealing in Gromacs?
Running the system through a high pressure and temperature might give an
equilibrium structure quicker.

Or are there any alternative ways to do this?

Jussi Lehtola, FM, Tohtorikoulutettava
Fysiikan laitos, Helsingin Yliopisto
jussi.lehtola at helsinki.fi, p. 191 50632
Mr. Jussi Lehtola, M. Sc., Doctoral Student
Department of Physics, University of Helsinki, Finland
jussi.lehtola at helsinki.fi

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