[gmx-users] Re: the number of water molecules (Jian Zou)

[Erik Marklund]

Now, did you try searching the mailing lists before asking this? This
question pops up once a week or so. Check the archives: the truth is out
there.

/Erik

Dechang Li skrev:
>> Message: 2
>> Date: Mon, 21 Apr 2008 10:43:27 -0400
>> From: "Jian Zou" <jianzou at gmail.com>
>> Subject: [gmx-users] Re: the number of water molecules
>> To: gmx-users at gromacs.org
>> Message-ID:
>> 	<cacdffa50804210743o24ab6a03m7c9660bd5b0af802 at mail.gmail.com>
>> Content-Type: text/plain; charset=ISO-8859-1
>>
>> How about using vmd selection "within" to do this
>>     
>
>  I have tried this. However, vmd can tell me the number in this
> frame, but there are about 5000 frames! I am tring to write a script
> to let vmd explore the results to a file VS. frames. If I make 
> any progress, let you know. ^_^
>
>
>   
>>>  Message: 3
>>>  Date: Sun, 20 Apr 2008 21:01:57 +0800
>>>  From: Dechang Li <li.dc06 at gmail.com>
>>>  Subject: [gmx-users] the number of water molecules
>>>  To: "gmx-users" <gmx-users at gromacs.org>
>>>  Message-ID: <480b3ecc.25d7720a.4f8d.ffffb16a at mx.google.com>
>>>  Content-Type: text/plain;       charset="gb2312"
>>>
>>>  Dear all,
>>>
>>>     How can I calculate the number of water molecules around the
>>>  protein with a distance about 5 angstrom? Is that possible in
>>>  Gromacs?
>>>
>>>
>>>
>>>  Best regards,
>>>
>>>  2008-4-20
>>>
>>>
>>>  =========================================
>>>  Dechang Li, PhD Candidate
>>>  Department of Engineering Mechanics
>>>  Tsinghua University
>>>  Beijing 100084
>>>  PR China
>>>
>>>  Tel:   +86-10-62773779(O)
>>>  Email: lidc02 at mails.tsinghua.edu.cn
>>>  =========================================
>>>
>>>       
>> ------------------------------
>>     
>
>
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-- 
-----------------------------------------------
Erik Marklund, PhD student
Laboratory of Molecular Biophysics,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596,    75124 Uppsala, Sweden
phone:    +46 18 471 4537        fax: +46 18 511 755
erikm at xray.bmc.uu.se    http://xray.bmc.uu.se/molbiophys