[gmx-users] error in editconf step

[Mark Abraham]

On 9/11/2010 5:03 PM, vinothkumar mohanakrishnan wrote:
> Hi try the below command. in your command you have _d in the editconf 
> which is unnecessary. hope it works

It's unnecessary to have installed a double-precision version of 
editconf, but it's not wrong to use it (especially if there is no 
other!). Further, this would be unrelated to the error experienced, 
which normally pertains to missing file permissions or disk space.

Mark

>
> editconf -f K2496T.gro -o boxx.gro -bt cubic -d 0.5
>
> Regards
> Vinoth
>
> On Tue, Nov 9, 2010 at 11:28 AM, priyam saxena <priyams18 at gmail.com 
> <mailto:priyams18 at gmail.com>> wrote:
>
>     Hey everybody,
>
>     Eveytime I use the editconf command, it gives an input/output
>     error in form of my output.gro file.
>
>     This is the command i've used:
>
>     editconf_d -f K2496T.gro -o boxx.gro -bt cubic -d 0.5
>
>     Following is the error generated:
>
>     Read 7269 atoms
>     Volume: 972.45 nm^3, corresponds to roughly 437600 electrons
>     No velocities found
>         system size : 11.092 14.601  6.004 (nm)
>         diameter    : 15.729               (nm)
>         center      :  4.884 10.276 -1.814 (nm)
>         box vectors : 11.093 14.601  6.004 (nm)
>         box angles  :  90.00  90.00  90.00 (degrees)
>         box volume  : 972.45               (nm^3)
>         shift       :  3.480 -1.911 10.179 (nm)
>     new center      :  8.365  8.365  8.365 (nm)
>     new box vectors : 16.729 16.729 16.729 (nm)
>     new box angles  :  90.00  90.00  90.00 (degrees)
>     new box volume  :4681.89               (nm^3)
>
>     Source code file: futil.c, line: 458
>
>     File input/output error:
>     boxx.gro
>
>     I tried using different output file name and simply -o. but stil
>     the error remains.
>
>     Please help!
>
>
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