[gmx-users] Single long simulation versus multiple short ones

Widya Desmarani widya.desmarani at gmail.com
Mon Jul 25 16:55:28 CEST 2011

Dear gromacs user,

I have been trying to look for an answer for my following question from our
forum but still couldn't manage to find one. Probably it is trivial but I am
not sure.

Instead of running a single relatively long simulation (say for about 30
ns), is it acceptable if we simulate multiple short simulations (say 15
simulations where each of them is 2 ns), and then, all the resulted
trajectories are merged/concatenated into one single trajectory with the
amount of total simulation 30 ns? I am interested in investigating bulk
properties of liquid, such as compressibility, diffusion, and dielectric.

Many thanks.

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