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On 4/11/2011 5:14 PM, Ravi Kumar Venkatraman wrote:
<blockquote
cite="mid:CA+c-nQyCGgnTtSVQrUMZ9RkGHBQwu5AW9+B+zANQHd1RfKfsRA@mail.gmail.com"
type="cite">
<div><strong>Dear all,</strong><strong><br clear="all">
</strong></div>
<div><strong> I wanted to minimize the energy of a
single molecule. How emtol and emsteps I have to put to get
optimised single molecule structure.</strong></div>
<br>
</blockquote>
<strong><br>
Set them to whatever size seems reasonable to you and leaves you
with a result you want. See chapter 7 for description of the
parameters.<br>
<br>
Mark<br>
</strong>
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