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Hello,<br>
<br>
yes. You can read more about it, for example, here:<br>
<br>
Afonine P.V. & Urzhumtsev, A. (2004). Acta Cryst., A60, 19-32.<br>
<br>
Code example is attached. Note, this is just one way of doing this.
Other ways are possible in CCTBX. You can also specify scattering
table to use, which can be wk1995, it1992, n_guassian, neutron,
electron (for pointers to literature about these scattering tables
see Acta Cryst. (2012). D68, 352-367.).<br>
<br>
Pavel<br>
<br>
<br>
<div class="moz-cite-prefix">On 1/6/15 11:27 AM, TJ Lane wrote:<br>
</div>
<blockquote
cite="mid:CAOSgLDndiPrA90DwgtoJuG6cZXkgctirwJhcrsR7v_E9--GDFA@mail.gmail.com"
type="cite">
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<div class="gmail_default"
style="font-family:verdana,sans-serif;font-size:small">Crystallography
pros,<br>
<br>
</div>
<div class="gmail_default"
style="font-family:verdana,sans-serif;font-size:small">Field-outsider
asking for advice here.<br>
</div>
<div class="gmail_default"
style="font-family:verdana,sans-serif;font-size:small"><br>
Is there a standard way to estimate the electron density on a
grid from an atomic model (e.g. PDB coordinates of atoms)? <br>
<br>
One thing that occurred to me was to simply FT the Cromer-Mann
atom-centered Gaussians commonly used to model atomic form
factors. Perhaps there is a more standard way, though? And
possible code to mooch...?<br>
<br>
Thanks much!<br>
<br>
TJ</div>
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<br>
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