On Tue, Oct 05, 2021, Gao Zhenting wrote:
>
>I tested "set default nocenter on" in tleap, but the output solvated
>protein coordinates are still different from the original one.
>Could you help to check?
Looks like I was wrong: the solvateBox command seems to move the solute,
even when "set default nocenter on" is present.
But it's just a rigid translation, so you should be able to use cpptraj to
superimpose the solute on the original structure, then use autoimage to
re-pack the waters around the solute, which is now in back in its original
position.
...good luck...dac
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Received on Tue Oct 12 2021 - 14:00:02 PDT
