[gmx-users] Justin protein-ligand complex...
ramadavidgroup at gmail.com
Sat Apr 14 14:10:16 CEST 2012
Hi Gromacs user ,
In justin tutorial protein-ligand complex..
the production md.mdp has following parameter for Pressure and Temperature
; Temperature coupling is on
tcoupl = V-rescale ; modified Berendsen thermostat
tc-grps = Protein_JZ4 Water_and_ions ; two coupling groups -
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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