[AMBER-Developers] Attn: sleap developer(s) - doesn't like solvateCap?

From: Ben Roberts <roberts.qtp.ufl.edu>
Date: Tue, 16 Mar 2010 20:48:41 -0400

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

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?


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Received on Tue Mar 16 2010 - 18:00:05 PDT
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