[gmx-users] dynamic of a peptide in a mixture TFE/H2O ( 30/70 %)

[Luisa Calvanese]

I'm doing a dynamic of a peptide in a mixture TFE/H2O ( 30/70 %).
I'm using this file.mdp :
 
cpp = /lib/cpp
define = -DFLEX_SPC -DPOSRES
constraints = all-bonds
integrator = md
tinit = 0.0
dt = 0.002 ; ps !
nsteps = 500000 ; total 1000 ps.
nstcomm = 1
nstxout = 1000
nstvout = 1000
nstfout = 0
nstxtcout = 50
xtc_precision = 1000
nstlog = 1000
nstenergy = 1000
nstlist = 5
rlist = 1.0
coulombtype = Cut-off
rcoulomb = 1.4
rvdw = 1.4
epsilon_r = 1.0
; Temperature coupling is on in two groups
Tcoupl = Berendsen
tc-grps = system
tau_t = 0.1
ref_t = 300
; Energy monitoring
energygrps = system
; Pressure coupling is not on
Pcoupl = Berendsen
tau_p = 0.5
compressibility = 4.5e-5
ref_p = 1.0
; Generate velocites is on at 300 K.
gen_vel = no
gen_temp = 300
gen_seed = 173529
 
 
 
I 'd know if this file is correct.
Thank you
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