<html>
<head>
<style><!--
.hmmessage P
{
margin:0px;
padding:0px
}
body.hmmessage
{
font-size: 10pt;
font-family:Tahoma
}
--></style>
</head>
<body class='hmmessage'>
Hello,<br>I am trying to calculate the diffusion coefficient of a molecule in water using g_msd, and I have a doubt:<br>I get 3 different values when I use the trajectory directly from the simulation, the trajectory using PBC conditions, and the "fitted trajectory".<br>Which would be the correct value for the diffusion coefficient?<br>Thanks a lot for your help in advance.<br>Best wishes,<br><br>Rebeca Garcia<br>Organic Chemistry Department<br>Santiago de Compostela University<br>Spain<br> </body>
</html>