I'm doing a dynamic of a peptide in a mixture TFE/H2O ( 30/70 %).I'm using this
file.mdp : cpp = /lib/cppdefine = -DFLEX_SPC -DPOSRESconstraints =
all-bondsintegrator = mdtinit = 0.0dt = 0.002 ; ps !nsteps = 500000 ; total
1000 ps.nstcomm = 1nstxout = 1000nstvout = 1000nstfout = 0nstxtcout =
50xtc_precision = 1000nstlog = 1000nstenergy = 1000nstlist = 5rlist =
1.0coulombtype = Cut-offrcoulomb = 1.4rvdw = 1.4epsilon_r = 1.0; Temperature
coupling is on in two groupsTcoupl = Berendsentc-grps = systemtau_t = 0.1ref_t
= 300; Energy monitoringenergygrps = system; Pressure coupling is not onPcoupl
= Berendsentau_p = 0.5compressibility = 4.5e-5ref_p = 1.0; Generate velocites
is on at 300 K.gen_vel = nogen_temp = 300gen_seed = 173529 I 'd know if this
file is correct.Thank you
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