On 11/1/12 9:19 AM, Ali Alizadeh wrote:
Dear All users
What difference is between two codes?
Read this: http://www.gromacs.org/Documentation/Terminology/Thermostats. I
don't know what LI and LG are (lithium and something else?) but likely the
latter approach is not correct.
-Justin
; Temperature coupling is on
tcoupl = berendsen
tc-grps = System -----------> whole system
tau_t = 0.1
ref_t = 240
; Pressure coupling is on
pcoupl = berendsen
pcoupltype = isotropic
tau_p = 2.0
ref_p = 300.0
compressibility = 4.5e-5
-------------------------------------------------
; Berendsen temperature coupling is on in two groups
Tcoupl = berendsen
tc-grps = SOL LI LG
---------------------------> selecting groups
tau_t = 0.1 0.1 0.1 ; ps
ref_t = 240 240 240 ; K
Pcoupl = berendsen
Pcoupltype = isotropic
tau_p = 2
compressibility = 4e-5
ref_p = 300
--
========================================
Justin A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
========================================
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