Dear Users:<br><br>I was running a system by non-equilibrium MD using a plain Cut-off for the electrostatics:<br><br>title               =  water<br>cpp                 =  /lib/cpp<br>constraints         =  all_bonds<br>integrator          =  md<br>
dt                  =  0.004   ; ps !<br>nsteps              =  500000  ; total 8ns.<br>nstcomm             =  1<br>nstxout             =  50000<br>nstvout             =  50000<br>nstfout             =  0<br>nstlog              =  5000<br>
nstenergy           =  5000<br>nstxtcout           =  25000<br>nstlist             =  10<br>ns_type             =  grid<br>pbc                 =  xyz<br>coulombtype         =  Cut-off<br>rlist               =  0.8<br>rcoulomb            =  0.9<br>
rvdw                =  0.8<br>fourierspacing      =  0.12<br>ewald_rtol          =  1e-5<br>;nemd<br>cos_acceleration    =  0.005<br>; Berendsen temperature coupling is on in two groups<br>Tcoupl              =  berendsen<br>
tc_grps             =  SOL<br>tau_t               =  0.1<br>ref_t               =  300<br>; Energy monitoring<br>energygrps          =  SOL<br>; Isotropic pressure coupling is now on<br>Pcoupl              =  berendsen<br>
pcoupltype          =  isotropic<br>;pc-grps            =  SOL<br>tau_p               =  1.0<br>ref_p               =  1.0<br>compressibility     =  4.5e-5<br><br>; Generate velocites is off at 300 K.<br>gen_vel             =  yes<br>
gen_temp            =  300.0<br>gen_seed            =  100000<br><br clear="all">I can not figure out where I did wrong, the temperature of the system is 303.54 after 5ns run ( the temperature turns to 303 in 500ps). Thanks for the help in advance!<br>
-- <br>Yanmei Song<br>Ph.D. Candidate<br>Department of Chemical Engineering<br>Arizona State University<br>