[gmx-users] initial temperature ridiculously high

[GZ Zhang]

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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-users/attachments/20110615/748963e1/attachment.html>