[gmx-users] (no subject)

[David van der Spoel]

vijaya subramanian wrote:
> The average temperature.
> 
> 
>> From: Mark Abraham <Mark.Abraham at anu.edu.au>
>> Reply-To: Discussion list for GROMACS users <gmx-users at gromacs.org>
>> To: Discussion list for GROMACS users <gmx-users at gromacs.org>
>> Subject: Re: [gmx-users] (no subject)
>> Date: Tue, 08 May 2007 10:54:22 +1000
>>
>> vijaya subramanian wrote:
>>> Hi
>>> I ran an md simulation on speptide, the tutorial example.  The 
>>> reference temperature in the mdp file is
>>> 300 K but I find the system equilibrates to 305 K.  Why is this?

because it uses a cutoff.


>>
>> Is this an average or the final temperature?
>>
>> Mark
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-- 
David.
________________________________________________________________________
David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596,  	75124 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://folding.bmc.uu.se
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