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Hello,<br>
<br>
<div align="justify">I'm not exactly sure what do you mean by "gained".
If you ask whether one can compute the entropy based on MD simulations,
then the answer is positive in principle. You can calculate the
entropies of molecules from the covariance matrix based on the
quasi-harmonic approximation (J Chem Phys 115:6289, see also my
question to this list a few months ago). I guess you should also be
aware of possible complications due to insufficient sampling in the
simulations (see the publications from Berk Hess: Phys Rev E. 62:8438,
Phys Rev E. 65:31910).<br>
</div>
<br>
Ran.<br>
<br>
zjim wrote:<br>
<blockquote type="cite" cite="mid42272234.00001B.22723@m186.163.com">Hi
everyone<br>
<br>
Can entropy be gained via molecular dynamics (it seems to be).<br>
if that do, is there any literature or example of that. <br>
<br>
<br>
thank you very much<br>
<br>
<!-- sign --><br>
Zhou Jin ming<br>
Shanghai Institute of Organic Chemistry<br>
Computational Chemistry Lab<br>
<br>
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<pre class="moz-signature" cols="72">--
------------------------------------------------------
Ran Friedman
Laser Laboratory for Fast Reactions in Biology
Department of Biochemistry
Faculty of Life Sciences
Tel-Aviv University
Tel. +972-3-6409824
Fax. +972-3-6409875
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