[gmx-users] Pressure annealing in Gromacs?
Mark.Abraham at anu.edu.au
Wed Dec 2 16:30:18 CET 2009
Jussi Lehtola wrote:
> 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.
There's nothing native that I'm aware of, but it should be
straightforward to use sed or perl in a script to do the annealing "by
hand" in a series of mdrun invocations.
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