[gmx-users] how to make topol.top file for mixed solution

[cuong nguyen]

Dear,

Thanks a lot Justin. I created a box containing mixed solution of 20
hexanol molecues and 20 octanol molecules in water. However, when I run
grompp and mdrun commands, gromacs noticed errors with the topol.top file
for this mixed system.

So please help me to create a suitable topol.top file to this system.

Thanks a lot.

Best regards,


Cuong

2011/11/7 Justin A. Lemkul <jalemkul at vt.edu>

>
>
> Justin A. Lemkul wrote:
>
>>
>>
>> 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 read the tutorial:
>>
>> http://www.gromacs.org/**Documentation/Tutorials#**Heterogeneous_Systems<http://www.gromacs.org/Documentation/Tutorials#Heterogeneous_Systems>
>>
>>
> Also possibly useful:
>
> http://www.gromacs.org/**Documentation/How-tos/Mixed_**Solvents<http://www.gromacs.org/Documentation/How-tos/Mixed_Solvents>
>
> -Justin
>
>
> --
> ==============================**==========
>
> 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<http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin>
>
> ==============================**==========
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-- 
Nguyen Van Cuong
PhD student - Curtin University of Technology
Mobile: (+61) 452213981
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