Jussi Lehtola wrote:
Hi,
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.
Mark
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