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<a class="moz-txt-link-abbreviated" href="mailto:zjh2140@163.com">zjh2140@163.com</a> wrote:
<blockquote cite="mid436EE3BB.000043.14024@bj163app28.163.com"
type="cite">
<p>David,</p>
<p> Thank you for your answer!I have resolve that question with your
help,but i meet a new question,when i implement energy minimization,my
system don't convergence,the potential energy and max force are very
big,and during the minization stage,the poetential energy and max force
hardly change,</p>
</blockquote>
If potential energy hardly change, shalln't minimization convergence?
What I experienced before was that potential energy keeps decreasing
with max.force on the same atom.<br>
<br>
Minimization, indeed, shall not be expected to be perfect. It is only
numerical approximation, which lowers the high energy part of the
molecule to ensure the further stages to be carried out without
crashing. If above situation occurred, get the last structure from
minimization and proceed to the next step.<br>
<blockquote cite="mid436EE3BB.000043.14024@bj163app28.163.com"
type="cite">
<p>i don't know i need to modify which parameters, do you give me
some suggestions?</p>
</blockquote>
<blockquote cite="mid436EE3BB.000043.14024@bj163app28.163.com"
type="cite">
<p> </p>
<p> </p>
<p> </p>
<p>thank you in advance!</p>
<p> </p>
<p> </p>
<p>
zhoujh<br>
<br>
<br>
<br>
</p>
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<div class="moz-signature">-- <br>
<i>Regards,</i><br>
Yang Ye<br>
<small><i>Computational Biology Lab<br>
School of Biological Sciences<br>
Nanyang Technological University<br>
Singapore<br>
Tel: 6316-2884<br>
</i></small>
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