<table width=100%>
<tr>
<td width=100%><font size=3>Dear all,<br>
<br>
as previously posted in the mailing list, a Replica Exchange Molecular <br>
Dynamics (REMD) simulation has been performed on a protein-ligand-<br>
water system: each replica has been simulated at the same pressure (1 <br>
atm) and different temperatures in order to sample temperature space.<br>
<br>
Therefore, NPT replicas have been used, and this does NOT of course <br>
represent a random walk distribution, with its probability <br>
distribution having a decreasing exponential trend as pointed in the <br>
paper published on Chemical Physics Letters by Okabe et al in 2001 <br>
(225, 435-439).<br>
<br>
There is a question that I have now: if in random walk like <br>
distribution an averaged observable is obtainable & computable, what <br>
about the physical significance of parameters that can be obtained <br>
using REMD in isobaric-isothermal ensemble ?<br>
Do you have any suggestions about the data treatment for getting <br>
relevant parameters about the system, e.g., thermodinamic quantities ?<br>
<br>
<br>
Thanx<br>
<br>
L<br>
<br>
</font></table>
<br>
<p>
<br>