[gmx-users] Justin protein-ligand complex...

[rama david]

Hi Gromacs user ,

 In justin tutorial protein-ligand complex..

http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin/gmx-tutorials/complex/08_MD.html

the production md.mdp has following parameter for Pressure  and Temperature
coupling

; Temperature coupling is on
tcoupl      = V-rescale                     ; modified Berendsen thermostat
tc-grps     = Protein_JZ4 Water_and_ions    ; two coupling groups -
more accurate
tau_t       = 0.1   0.1                     ; time constant, in ps
ref_t       = 300   300                     ; reference temperature,
one for each group, in K
; Pressure coupling is off
pcoupl      = Parrinello-Rahman             ; pressure coupling is on for NPT
pcoupltype  = isotropic                     ; uniform scaling of box vectors
tau_p       = 2.0                           ; time constant, in ps
ref_p       = 1.0                           ; reference pressure, in bar
compressibility = 4.5e-5                    ; isothermal
compressibility of water, bar^-1
; Periodic boundary conditions
pbc         = xyz       ; 3-D PBC



My query is ..Why Pressure Coupling is off  in  production MD run ???

With Best Wishes,
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