[Fwd: Re: Re: [gmx-users] why the mdrun stop]

[David van der Spoel]

-------- 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 ?






    ------------------------------------------------------------------------

    -----原始邮件-----
    发件人:"David van der Spoel"
    发送时间:2006-09-08 19:05:02
    收件人:"Discussion list for GROMACS users"
    抄送:(无)
    主题: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.



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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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买 这 些 让 女 友 很 兴 奋 ( 图 )
真 会 过 日 子 ! 一 个 月 收 入 5800 漂 亮 MM 的 感 性 生 活 ( 组 图 )
<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>


-- 
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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