On 1/29/13 3:07 PM, amna khan wrote:
so, i could i correct this ?
Probably, but we need a lot more information if you want help:
1. Describe what your system is and how you constructed conf.gro
2. Post the first 3 and last 3 lines of conf.gro
3. Post the output of wc -l conf.gro
-Justin
On Wed, Jan 30, 2013 at 12:52 AM, Justin Lemkul <[email protected]> wrote:
On 1/29/13 2:43 PM, az kalsom wrote:
hi ,
when i use "editconf" to generate a dodecahedron box with the command
editconf -f conf.gro -o newbox.gro -bt dodecahedron -d 1.0
the output shows the warning
bad box in file
generated a new cubic box 9.213 x 2.495 x 2.960
what is the mean of "bad box in file"?
and why editconf generates a cubic box?
Whatever input you have provided is malformatted.
-Justin
--
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Department of Biochemistry
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http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
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