[gmx-users] FW: 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/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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