Den 2019-09-11 kl. 04:38, skrev Jun Zhou:
Hi all,

I want to obtain the water dipole orientation at the interface using gmx
h2order. It works well when I I use 3 point water model, like SPC/E. The
manual says that the order of water should be O H H, but for 4 point water
model, there is a vitual atom, and this command cannot output the correct
results. Is there any solutions for this poblem?


You can use trjconv to remove the virtual site from the trajectory, maybe it even works in the tool directly, without running trjconv.

David van der Spoel, Ph.D., Professor of Biology
Head of Department, Cell & Molecular Biology, Uppsala University.
Box 596, SE-75124 Uppsala, Sweden. Phone: +46184714205.
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