[Fwd: Re: Re: [gmx-users] why the mdrun stop]
David van der Spoel
spoel at xray.bmc.uu.se
Fri Sep 8 18:09:52 CEST 2006
-------- Original Message --------
Subject: Re: Re: [gmx-users] why the mdrun stop
Date: Fri, 8 Sep 2006 21:58:02 +0800 (CST)
From: zzhwise1 <zzhwise1 at 163.com>
To: david van der spoel <spoel at xray.bmc.uu.se>
References: <450136BB.00006D.19374 at bj163app51.163.com>
<45014E5E.5040004 at xray.bmc.uu.se>
I try 3 long chains
but I don't konw why the program do not allow the bond to rotation 30 or
more degree?
does it the case of the wrong ff or wrong integrate ?
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·¢¼þÈË:"David van der Spoel"
·¢ËÍʱ¼ä:2006-09-08 19:05:02
ÊÕ¼þÈË:"Discussion list for GROMACS users"
³ËÍ:(ÎÞ)
Ö÷Ìâ:Re: [gmx-users] why the mdrun stop
zzhwise1 wrote:
>
> hello ,everyone
> I have two problems:
> (1)my model is compost of 36 long chain of CH3(CH2)14COOH ,and
use the
> frocefiled of ffgmx,
> but the mdrun can only going to the 2th step,and the some chains
change
> large
> (2)can this program do the nanotribology of monolayer?
> thanks advanced!
> wait for your answer!
check your starting structure. start with one molecule, minimize, do MD
and then go to 36 molecules.
> your friend
>
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> Âò Õâ Щ Èà Ů ÓÑ ºÜ ÐË ·Ü ( ͼ )
> Õæ »á ¹ý ÈÕ ×Ó ! Ò» ¸ö Ô ÊÕ Èë 5800 Ư ÁÁ MM µÄ ¸Ð ÐÔ Éú »î ( ×é
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> <http://adtaobao.allyes.com/main/adfclick?db=adtaobao&bid=600
<http://adtaobao.allyes.com/main/adfclick?db=adtaobao&bid=600>,597,58&cid=29985,198,1&sid=32501&show=ignore&url=http://www.taobao.com/vertical/lady/pro.php>
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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
<http://folding.bmc.uu.se/>
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Õæ »á ¹ý ÈÕ ×Ó ! Ò» ¸ö Ô ÊÕ Èë 5800 Ư ÁÁ MM µÄ ¸Ð ÐÔ Éú »î ( ×é ͼ )
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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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