Hi Ben,
Sorry I missed you previous message. Would you please send me your
input and script?
Sincerely,
Wei
On Mar 16, 2010, at 7:48 PM, Ben Roberts wrote:
> Hi all,
>
> Not sure if this list is the correct place for this - but since when
> a few weeks ago I posted an sleap/tleap difference to the main Amber
> list it got no response, I'm trying here. If this isn't the right
> place, I'd appreciate any pointers as to where to go.
>
> Anyway, I'm trying to put a sphere of water around a particular atom
> using LeAP. When I try the following in sleap, though, it doesn't
> complain - it just does nothing.
>
> solvateCap model TIP3PBOX model.770.O 20
> rgn size: 40.000 40.000 40.000
> svt size: 18.774 18.774 18.774
> nx,ny,nz: 3 3 3
> [gtkleap]$
>
> And then it writes out the output, which contains no water other than what
> was already present.
>
>
> In the same vein, if I try to use a LIST of ATOMs, as the documentation
> implies I can do, I get a negative response:
>
> solvateCap model TIP3PBOX { model.1.NI model.2.NI } 20.0
> Error: can not understand mask { model.1.NI model.2.NI }
>
>
> Your thoughts?
>
> Cheers,
> Ben
>
>
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Received on Tue Mar 16 2010 - 19:00:03 PDT
