<p>Dear gmx-users,</p>
<p> I have simulated a Lennard-Jones system that used reduced units. In the system it only contains one atom type B, the non-bonded parameter I wrote below: </p>
<p>[ nonbond_params ]<br> ; i j func c6 c12 sigma epsilon<br> B B 1 0.400000000 0.400000000 ; ---> 1.0000000 0.1000000<br> <br> </p>
<p><br>; Berendsen temperature coupling is on in one groups<br>Tcoupl = berendsen<br>tau_t = 0.5 <br>tc-grps = B_atoms <br>ref_t = 10.0 </p>
<p> In the simulation I used Berendsen temperature coupling, and set the ref_t = 10. Here I got a reduced temperature T'=0.083, is it right? And if the real interaction strength of atom B is epsilon = 5 KJ/mol, how I can estimate the actual temperature of my simulation system?
</p>
<p> Any suggestions will be help, thank you very much!</p>
<p><br> <br> Dechang Li<br> <a href="mailto:Li.DC06@gmail.com">Li.DC06@gmail.com</a><br> 2006-11-20</p>