AMBER Archive (2001)

Subject: Re: sander 6 warming up

From: Andreas Svrcek-Seiler (svrci_at_tbi.univie.ac.at)
Date: Fri Jun 01 2001 - 08:53:35 CDT

Hi,

> 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
andreas

>
> 

-- 

            )))))
            (((((
           ( O O )
-------oOOO--(_)--OOOo-----------------------------------------------------
              o        Wolfgang Andreas Svrcek-Seiler
              o        (godzilla)
                       svrci_at_tbi.univie.ac.at
      .oooO            Tel.:01-4277-52733
      (   )   Oooo.
-------\ (----(   )--------------------------------------------------------
        \_)    ) /
              (_/