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