[gmx-users] liquid?

[Lars Schaefer]

Hi Nicolas,

did you switch on com-correction for translation? (comm-mode = linear)
perhaps all the (internal) energy of your system is transformed into 
translation, and your system is currently rushing thru interstellar space...

Cheers, Lars

David van der Spoel wrote:

>On Tue, 2004-06-08 at 12:16, nicolas Dinter wrote:
>  
>
>>Dear David,
>>
>>See the atached file: msd.jpg.
>>That's doesn't look like as a liquid.
>>    
>>
>It's freezing indeed... 
>
>How about energies and temperatures? 
>  
>
>>Thank you.
>>
>>Nicolas Dinter
>>
>>-----Original Message-----
>>From: gmx-users-bounces at gromacs.org
>>[mailto:gmx-users-bounces at gromacs.org]On Behalf Of David van der Spoel
>>Sent: mardi 8 juin 2004 18:49
>>To: Discussion list for GROMACS users
>>Subject: Re: [gmx-users] liquid?
>>
>>
>>On Tue, 2004-06-08 at 07:34, nicolas Dinter wrote:
>>    
>>
>>>Dear Gromacs users,
>>>
>>>I have done a NPT simulation for the Benzene (120 molecules/ 1bar/ 300K).
>>>      
>>>
>>I
>>    
>>
>>>optain good values for box size and density but when I have a look in the
>>>ngmx animation, benzene seems to be solid! Moreover, from this point, if I
>>>increase the Temperature and the pressure to 673K and 150 bar there is not
>>>change for the box-size and molecules just vibrate.
>>>If there somebody who can explain me why?
>>>      
>>>
>>Are you looking at the right stuff? Check the diffusion using g_msd...
>>
>>    
>>
>>>thanks.
>>>nicolas dinter.
>>>
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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://xray.bmc.uu.se/~spoel
>>++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
>>
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-- 
*******************************************************
Lars Schäfer
MPI for biophysical Chemistry
Theoretical and computational Biophysics group
Department 070
Am Fassberg 11, D-37077 Goettingen
Tel: 0049 551 201-2305, Fax: 0049 551 201-2302
E-Mail: Lars.Schaefer at mpi-bpc.mpg.de
Home: http://wwwuser.gwdg.de/~lschaef2/homepage.html
*******************************************************

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