[gmx-users] How to estimate the reduced unit temperature?
li.dc06 at gmail.com
Mon Nov 20 12:13:34 CET 2006
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!
Li.DC06 at gmail.com
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