[gmx-users] pr.mdp file

[s lal badshah]

Dear Justin and Mark,
My pr.mdp file is:

title           = pr.mdp
cpp             = /usr/bin/cpp
define          = -DPOSRES
constraints     = all-bonds
integrator      = md
dt              = 0.002
nsteps          =100000
nstcomm         = 1
nstxout         = 250
nstvout         = 1000
nstlog          = 10
nstenergy       = 10
nstlist         = 10
ns_type         = grid
rlist           = 1.0
coulombtype     = PME
rcoulomb        = 1.0
vdwtype         = cut-off
rvdw            = 1.4
fourierspacing  = 0.12
fourier_nx      = 0
fourier_ny      = 0
fourier_nz      = 0
pme_order       = 4
ewald_rtol      = 1e5
optimize_fft    = yes
;Berendsen temperature coupling is on
Tcoupl          = berendsen
tau_t           = 0.1      0.1  0.1
tc-grps          = protein SOL NA+
ref_t           = 298      298  298
;Pressure coupling is on
Pcoupl          = berendsen
tau_p           = 0.5
compressibility = 4.5e-5
ref_p           = 1.0
;Generate velocities is on at 298 K
gen_vel         = yes
gen_temp        = 298
gen_seed        = 173529


As the warning is :
Step 1  Warning: pressure scaling more than 1%, mu: -2.6855e+10 -2.6855e+10 -2.6855e+10

As the pressure is high so it shoud be how much?
Regards,
Lal badshah

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