On Tue, Aug 03, 2010, Thomas Exner wrote:
>
> Here my late response to your email. I have installed ambertools 1.4
> now. With tleap from this new installation, the same problem occur. The
> ions are still outside the unit cell. The new sleap is now working with
> my input after I applied all the bug fixes. I do not know what the plans
> are for tleap in the future. But I would be grateful if this could be
> fixed, especially since it worked in older versions.
I just want to remind you of this earlier reply:
http://archive.ambermd.org/201007/0253.html
asking whether the tleap placement was really a problem, or was something that
would be fixed by equilibration anyway. It also suggests a ptraj workaround.
...regards...dac
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Received on Wed Aug 04 2010 - 05:00:06 PDT
