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<div class="moz-cite-prefix">the way to compute the interaction
energy between two fragments is to compute the two fragments
together and compare with the energy of the two separated
fragments.<br>
<br>
stefano<br>
<br>
On 01/17/2014 10:32 AM, Manuel Fernandes wrote:<br>
</div>
<blockquote
cite="mid:CADogSa-mGbL-6QggyqVsrtd6H36i23=XfR7r6et=WDvz6pU55Q@mail.gmail.com"
type="cite">
<div dir="ltr">Hi everyone,<br>
<div>
<div>
<div><br>
</div>
Is there anyway to do a lattice energy calculation on an
organic crystal and then extract the interaction energy
between pairs of molecules of interest from that? What I
would like to know for example is how strongly a molecule as
a whole interacts with its neighbours in particular
directions in a crystal environment.<br>
<br>
</div>
Thanking you in advance,<br>
<br>
</div>
Manuel Fernandes<br>
<br>
</div>
<br>
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