[gmx-users] (no subject)

[vijaya subramanian]

Hi
So does this mean the simulations shouldnt be run with cutoff?  Is pme 
electrostatics
the only way to go? I have an older dual processor running on RH 8.0 and I 
am unable to
run any simulations with pme electrostatics.  I get lincs errors with the pr 
runs, this when following one of the tutorials online by Kerrigan.
Thanks
Vijaya


>From: David van der Spoel <spoel at xray.bmc.uu.se>
>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 16:39:44 +0200
>
>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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>>
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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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