Re: sander 6 warming up

From: Andreas Svrcek-Seiler <>
Date: Fri 1 Jun 2001 15:53:35 +0200 (CEST)


> from 10K to 300K through 40ps. The first temp I have is like 14K, but the
> next temp which is at 0.2ps is like 140K,
...this 'temperature jump' could come from a local misconfiguration
in the 'starting structure'. you should have a look at the structures
before and after (using vmd , rasmol or whatever comes to your mind
(hard disk)).

then the temp is slowly going
> down to about 50 at 5ps, after that it just slowly went up from 50K
> to 300K at about 47ps. i was wondering if this was observed before.
...i think everyone playing around with MD has observed similar phenomena.
by the way: how many atoms does your system contain ?
the larger the system, the smaller the temperature fluctuations
(including 'jumps').
best regards,
have fun


           ( O O )
              o        Wolfgang Andreas Svrcek-Seiler
              o        (godzilla)
      .oooO            Tel.:01-4277-52733
      (   )   Oooo.
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Received on Fri Jun 01 2001 - 06:53:35 PDT
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