Hi David,
I confess that it’s several years since I’ve used tleap in anger, but you could try the following:
* use “pert=true” instead of “pert true” on the line in question
* set a property “atoms pert=true” on a separate line, rather than associated with an individual particle
Hope that helps,
Ben
> On 5/04/2017, at 2:23 AM, David Poole <thepoole.ucdavis.edu> wrote:
>
> Hello everyone,
>
> I've for some reason decided do something with Ferrocene in Amber, because
> it is fun? Anyway, tleap is kicking me a wonderful error when i try to
> assign the ten bonds to the iron center:
>
>> bond x.1.Fe1 x.1.C32
> Bond: maximum coordination exceeded on .R<MOL 1>.A<Fe1 54>
> -- setting atoms pert=true overrides default limits
>
> And so I responded to tleap:
>
>> set x.1.Fe1 pert true
>> bond x.1.Fe1 x.1.C32
>
> Which then I got the rude reply:
>
> Bond: maximum coordination exceeded on .R<MOL 1>.A<Fe1 54>
> -- setting atoms pert=true overrides default limits
>
> On the off chance it could be reasoned with, I pleaded:
>> set x.1.C32 pert true
>> bond x.1.Fe1 x.1.C32
>
> Yet to no avail. Is there a hard-limit on the maximum coordination of an
> atom type? or is it possible to change this limit somewhere/someway else?
>
> Thank you kindly,
>
> -David
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Received on Tue Apr 04 2017 - 13:00:03 PDT
