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On 16/02/2011 11:24 PM, oguz gurbulak wrote:
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<p class="yiv1045679727msonormal" style="margin-bottom:
0.0001pt; text-align: justify;"><em><span
style="font-style: normal;">Dear All</span></em>, </p>
<p class="yiv1045679727msonormal" style="margin: 0cm 0cm
0.0001pt; text-align: justify;"> </p>
<p class="yiv1045679727msonormal" style="margin: 0cm 0cm
0.0001pt; text-align: justify;">I want to generate some
initial crystalline structures of
my target<span style="font-size: 8pt;"> </span>molecules
for md simulations. <em><span style="font-style:
normal;">Are there any free softwares</span></em> to
do this?</p>
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<br>
Some sources for obtaining initial coordinates can be found here
<a class="moz-txt-link-freetext" href="http://www.gromacs.org/Documentation/File_Formats/Coordinate_File">http://www.gromacs.org/Documentation/File_Formats/Coordinate_File</a>. I
doubt there is going to be software to generate "crystalline"
structures (whatever you mean by that). You could get a structure
and replicate it with (e.g. genconf).<br>
<blockquote cite="mid:156595.98039.qm@web36308.mail.mud.yahoo.com"
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<p class="yiv1045679727msonormal" style="margin: 0cm 0cm
0.0001pt; text-align: justify;">And are there any
complete sources that give the
theoretical structures of organic molecules ( like
hydrocarbons ) determined by
the experiments and give the x-ray, neutron scattering,
NMR, IR or Raman
results of organic molecules apart from the articles ?
Could you please share
your thoughts about this issue ? </p>
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</blockquote>
<br>
Theoretical structures you compute according to some model.
Experimental data tends to live in original literature and lots of
specialist databases. Which do you actually want? Google is your
friend either way.<br>
<br>
Mark<br>
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