[gmx-users] Regarding Table Extension

[cuong nguyen]

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>

>  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****
>
> +61 3 9903 9304
> ---------------------------------
> 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] *On Behalf Of *Ravi Kumar Venkatraman
> *Sent:* Saturday, 5 November 2011 8:13 PM
> *To:* 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.*****
>
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-- 
Nguyen Van Cuong
PhD student - Curtin University of Technology
Mobile: (+61) 452213981
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