-------- Original Message -------- Subject: Re: Re: [gmx-users] why the mdrun stop Date: Fri, 8 Sep 2006 21:58:02 +0800 (CST) From: zzhwise1 <[EMAIL PROTECTED]> To: david van der spoel <[EMAIL PROTECTED]> References: <[EMAIL PROTECTED]> <[EMAIL PROTECTED]>
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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-----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.
> your friend
>
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> 买 这 些 让 女 友 很 兴 奋 ( 图 )
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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
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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
[EMAIL PROTECTED] [EMAIL PROTECTED] http://folding.bmc.uu.se
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CHOXIUGAI.mdp
Description: Binary data
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