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I'm doing a dynamic of a peptide in a mixture TFE/H2O ( 30/70 %).<BR>I'm using this file.mdp :<BR> <BR><FONT size=2>cpp = /lib/cpp<BR>define = -DFLEX_SPC -DPOSRES<BR>constraints = all-bonds<BR>integrator = md<BR>tinit = 0.0<BR>dt = 0.002 ; ps !<BR>nsteps = 500000 ; total 1000 ps.<BR>nstcomm = 1<BR>nstxout = 1000<BR>nstvout = 1000<BR>nstfout = 0<BR>nstxtcout = 50<BR>xtc_precision = 1000<BR>nstlog = 1000<BR>nstenergy = 1000<BR>nstlist = 5<BR>rlist = 1.0<BR>coulombtype = Cut-off<BR>rcoulomb = 1.4<BR>rvdw = 1.4<BR>epsilon_r = 1.0<BR>; Temperature coupling is on in two groups<BR>Tcoupl = Berendsen<BR>tc-grps = system<BR>tau_t = 0.1<BR>ref_t = 300<BR>; Energy monitoring<BR>energygrps = system<BR>; Pressure coupling is not on<BR>Pcoupl = Berendsen<BR>tau_p = 0.5<BR>compressibility = 4.5e-5<BR>ref_p = 1.0<BR>; Generate velocites is on at 300 K.<BR>gen_vel = no<BR>gen_temp = 300<BR>gen_seed = 173529<BR> <BR> <BR> <BR>I 'd know if this file is correct.<BR>Thank you<BR></FONT><BR>
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