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