[gmx-users] How to estimate the reduced unit temperature?

DeChang Li li.dc06 at gmail.com
Mon Nov 20 12:13:34 CET 2006

Dear gmx-users,

   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

[ nonbond_params ]
  ; i    j func          c6           c12             sigma
    B    B    1 0.400000000   0.400000000   ; --->     1.0000000

; Berendsen temperature coupling is on in one groups
Tcoupl              =  berendsen
tau_t               =   0.5
tc-grps             =  B_atoms
ref_t               =  10.0

   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?

   Any suggestions will be help, thank you very much!

Dechang Li
Li.DC06 at gmail.com
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