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On 9/11/2010 5:03 PM, vinothkumar mohanakrishnan wrote:
<blockquote
cite="mid:AANLkTinzoOt5LUp+qATZGZPT0DsLUtCrY7J09zo3Wp8t@mail.gmail.com"
type="cite">Hi try the below command. in your command you have _d
in the editconf which is unnecessary. hope it works<br>
</blockquote>
<br>
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.<br>
<br>
Mark<br>
<br>
<blockquote
cite="mid:AANLkTinzoOt5LUp+qATZGZPT0DsLUtCrY7J09zo3Wp8t@mail.gmail.com"
type="cite"><br>
editconf -f K2496T.gro -o boxx.gro -bt cubic -d 0.5<br>
<br>
Regards<br>
Vinoth<br>
<br>
<div class="gmail_quote">
On Tue, Nov 9, 2010 at 11:28 AM, priyam saxena <span dir="ltr"><<a
moz-do-not-send="true" href="mailto:priyams18@gmail.com">priyams18@gmail.com</a>></span>
wrote:<br>
<blockquote class="gmail_quote" style="margin: 0pt 0pt 0pt
0.8ex; border-left: 1px solid rgb(204, 204, 204);
padding-left: 1ex;">
Hey everybody,<br>
<br>
Eveytime I use the editconf command, it gives an input/output
error in form of my output.gro file.<br>
<br>
This is the command i've used:<br>
<br>
editconf_d -f K2496T.gro -o boxx.gro -bt cubic -d 0.5<br>
<br>
Following is the error generated:<br>
<br>
Read 7269 atoms<br>
Volume: 972.45 nm^3, corresponds to roughly 437600 electrons<br>
No velocities found<br>
system size : 11.092 14.601 6.004 (nm)<br>
diameter : 15.729 (nm)<br>
center : 4.884 10.276 -1.814 (nm)<br>
box vectors : 11.093 14.601 6.004 (nm)<br>
box angles : 90.00 90.00 90.00 (degrees)<br>
box volume : 972.45 (nm^3)<br>
shift : 3.480 -1.911 10.179 (nm)<br>
new center : 8.365 8.365 8.365 (nm)<br>
new box vectors : 16.729 16.729 16.729 (nm)<br>
new box angles : 90.00 90.00 90.00 (degrees)<br>
new box volume :4681.89 (nm^3)<br>
<br>
<span style="color: rgb(255, 0, 0);">Source code file:
futil.c, line: 458</span><br style="color: rgb(255, 0, 0);">
<br style="color: rgb(255, 0, 0);">
<span style="color: rgb(255, 0, 0);">File input/output error:</span><br
style="color: rgb(255, 0, 0);">
<span style="color: rgb(255, 0, 0);">boxx.gro</span><br>
<br>
I tried using different output file name and simply -o. but
stil the error remains.<br>
<br>
Please help!<br>
<br>
<br>
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</blockquote>
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<br>
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