[gmx-users] Regarding Table Extension

[Justin A. Lemkul]

Please do not double-post and do not hijack existing threads with unrelated topics.

-Justin

cuong nguyen wrote:
> Dear,
> 
> I would like to create a solution of mix substances (hexanol and 
> octanol) in water. I got top files and gro files of these alcohols from 
> PRODRG server. However I do not know how to mix these top file to create 
> topol.top file for this mixture.
> 
> Please help me.
> 
> Thank you very much.
> 
> Best regards,
> 
> Cuong
> 
> 2011/11/7 Dallas Warren <Dallas.Warren at monash.edu 
> <mailto:Dallas.Warren at monash.edu>>
> 
>     Might I suggest you actually state what you don’t understand. 
>     Otherwise you are leaving an open ended question for people to
>     respond to, which they are unlikely to do so.  The more specific and
>     more detail you put into your question, the more likely you are to
>     get some useful assistance.____
> 
>     __ __
> 
>     “table-extension = 20 ; (nm) !IMPORTANT! Set this so that rvdw +
>     table-extension equals half of the box's longest diagonal.”____
> 
>     __ __
> 
>     Are you aware of the situation to which that sample .mdp file is
>     used?  Is that situation applicable for what you are doing?____
> 
>     __ __
> 
>     Catch ya,
> 
>     Dr. Dallas Warren____
> 
>     Medicinal Chemistry and Drug Action____
> 
>     Monash Institute of Pharmaceutical Sciences, Monash University
>     381 Royal Parade, Parkville VIC 3010
>     dallas.warren at monash.edu <mailto:dallas.warren at monash.edu>____
> 
>     +61 3 9903 9304 <tel:%2B61%203%209903%209304>
>     ---------------------------------
>     When the only tool you own is a hammer, every problem begins to
>     resemble a nail. ____
> 
>     __ __
> 
>     *From:* gmx-users-bounces at gromacs.org
>     <mailto:gmx-users-bounces at gromacs.org>
>     [mailto:gmx-users-bounces at gromacs.org
>     <mailto:gmx-users-bounces at gromacs.org>] *On Behalf Of *Ravi Kumar
>     Venkatraman
>     *Sent:* Saturday, 5 November 2011 8:13 PM
>     *To:* gmx-users at gromacs.org <mailto:gmx-users at gromacs.org>
>     *Subject:* [gmx-users] Regarding Table Extension____
> 
>     __ __
> 
>     *Dear All,
>                  This is the site where they have mentioned like the sum
>     of the longest diagnol of the box + rlist = table extension
> 
>     http://smog.ucsd.edu/MDP_sample.html
> 
>     Further whatever that was mentioned in the manual I could not
>     understand. I kindly request any one of you to explain me the same.
> 
>     Thank you*
> 
>     *With Regards,
>     Ravi Kumar Venkatraman,
>     IPC Dept., IISc,
>     Bangalore, INDIA.
> 
>     +91-9686933963 <tel:%2B91-9686933963>.*____
> 
> 
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> 
> 
> 
> -- 
> Nguyen Van Cuong
> PhD student - Curtin University of Technology
> Mobile: (+61) 452213981
>  
> 

-- 
========================================

Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin

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