On Thu, Jan 29, 2015, Fabian Glaser wrote:
>
> I am trying to simulate a box with two drugs inside, they are the same
> molecule a figure is attached. I use iwrap in my eq stage , which I
> understand is the right way to go in multi stage simulations (eq or md
> production). But I get a warning about only one of the two molecules on
> the output file, every time a step details are written:
>
> ---------------------------------------------------
> wrapping first mol.: -42.08192 29.75641 51.53962
This is just a piece of information; it is not a warning.
If you are concerned about what is happening, viusalize the trajectory and
follow the path of the ligands.
Setting iwrap is generally not needed anymore. Just be sure to set ioutfm=1
and ntxo=2.
....dac
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Received on Thu Jan 29 2015 - 05:00:03 PST
