[gmx-users] the temperature effect in the simulation

He, Yang yang.he at mavs.uta.edu
Tue Nov 11 21:01:47 CET 2008

Hi all users,

When I change the temperature to try to get different disassociation about the two DNA's strands. But even I change the value of temperature by 0K in the mdp file ,

; Temperature coupling
Tcoupl                   = berendsen
; Groups to couple separately
tc-grps                  = System
; Time constant (ps) and reference temperature (K)
tau_t                    = 0.001
ref_t                    = 300
; Pressure coupling
Pcoupl                   = no
Pcoupltype               = isotropic
; Time constant (ps), compressibility (1/bar) and reference P (bar)
tau_p                    = 0.5
compressibility          = 4.5e-5
ref_p                    = 1.0
; Random seed for Andersen thermostat
andersen_seed            = 815131

It  will also disassociate .It is strange.

Can anyone of you tell me what is the reason for that?

Thank you in advance.


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