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 <[email protected]
<mailto:[email protected]>> 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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