<div>Hi, ALL</div><div><br></div><div>I met a bizarre in a NVT simulation in which the initial temperature is ridiculously high.</div><div>Even though I specify the initial temperature to be 200 K.</div><div><br></div><div>
<div>; GENERATE VELOCITIES FOR STARTUP RUN</div><div>gen_vel = yes</div><div>gen_temp = 200.0</div><div>gen_seed = 173529</div></div><div><br></div><div>Energies (kJ/mol)</div>
<div> Bond LJ (SR) Coulomb (SR) Coul. recip. Potential</div><div> 7.17894e+01 3.25101e+05 -3.75274e+05 - 3.13877e+05 -3.63978e+05</div><div> Kinetic En. Total Energy Temperature Pressure (bar)</div>
<div> 7.97000e+04 -2.84278e+05 1.00007e+04 2.75198e+06</div><div><br></div><div>The force field I used is called CLAYFF(<a href="http://www.sklogwiki.org/SklogWiki/index.php/CLAYFF_force_field">http://www.sklogwiki.org/SklogWiki/index.php/CLAYFF_force_field</a>), </div>
<div>in which all atoms except hydroxyl groups interact through non-bonded vdW and electrostatic interactions.</div><div> </div><div>What's more strange is that after 5 ps, the system converted from a ordered layer structure </div>
<div>into a disordered structure, like melting, although temperature goes to 200 K.</div><div><br></div><div>Any comments?</div><div><br></div><div>Thanks in advance !</div><div><br></div><div>Guozhen</div><div><br></div>
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