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<!DOCTYPE html PUBLIC "-//W3C//DTD XHTML 1.0 Transitional//EN" "http://www.w3.org/TR/xhtml1/DTD/xhtml1-transitional.dtd">
<html xmlns="http://www.w3.org/1999/xhtml">
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<title>IQmol FAQs</title>
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<h2><span>(In)Frequently Asked Questions</span></h2>
<ol class="content_list">
<li> <h3>This program has more bugs than a formicarium, who should I tell?</h3>
<p> If you find a bug please register and fill in a
<a href="bugtracking">bug report</a>. When describing the
problem, please be as specific as possible and, if possible,
provide a list of steps that can reproduce the bug.
</li>
<li> <h3>Why does the program crash when setting up a calculation?</h3>
<p> IQmol relies on the Qt SQLite plugin to interface with a
datbase file. It appears that under OS X, the database file
is locked if IQmol is launched off a networked file system.
If this is the case the program may crash when accessing the
Calculation→Ssetup menu. Currently the only
work-around for this is to ensure the IQmol.app bundle is
stored on a local volume.
</li>
<li> <h3>Why does the crash after submitting a Q-Chem calculation?</h3>
<p> If an error occurs when parsing the users .cshrc file, this caused
pre-2.0 versions of IQmol to crash. Make sure your .cshrc file (which
is sourced in the qchemrun script) does not issue any errors when being
sourced.
</li>
<li> <h3>How do I get images with decent resolution?</h3>
<p> When taking a snapshot of the Viewer screen, the default
parameters are suitable for display on monitors but not for
printing. If you wish to print a PNG image, it is recommended
that you increase the oversampling to 4x. This can increase
the file size significantly, but if you also lower the
quality setting to 80 then a good quality image can be
obtained with a reasonable file size.
<p> The default resolution is 72 dpi, but this can be
adjusted using image editing software such as the GIMP,
ImageMagik or Photoshop. Changing the resolution will
affect the physical size of the final image. For example, if
you increse the resolution to 300 dpi it will be about a
quarter the original size.
<p> On some platforms the vector options (.ps, .eps and
.fig) do not seem to be working correctly. The next release
will have vector support for .eps, .pfd and .svg.
</li>
<li> <h3>I'm an Apple fanboy and can't seem to get the translate
functionality working on my laptop.</h3>
<p> If you are running IQmol on a MacBook with a trackpad
then you will not be able to translate the molecule in
manipulate mode unless you have enabled the 'secondary mouse
button'. To do this open the System Preferences →
Trackpad options from the <img src="images/apple.png" width="20"
height="20"/> menu. There is an option to enable a One
Finger Secondary Click in the bottom right (or left) of the
trackpad. If you select this then clicking in this region
should activate the translate mode in IQmol.
</li>
<li> <h3>I'm forced to use Windows 7 by my overly regulative
supervisor, but when I open Q-Chem input and output files
IQmol crashes. What's with that?</h3>
<p> This is a problem that seems to be specific to Windows 7
and I suspect it is either due to a problem initializing the
Open Babel plugins, or is a Windows 7 'feature' (similar
problems have been reported when opening files with other
software including Notepad).
<p>I don't have access to a Windows 7 development box and so
can't track this one down any further, but here are a couple
of things that have worked for some users some of the time:
<ul class="content_list">
<li> Try building a small molecule (e.g. methane) and
click the minimize button in the ToolBar. This loads the
Open Babel forcefield plugins and seems to initialize the
format plugins as well.
</li>
<li> Rather than using the menu to open the file, try
dragging and dropping the file onto the IQmol.exe icon to
open it.
</li>
</ul>
</li>
</ol>
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