[gmx-users] Nitrogen box

[Justin A. Lemkul]

sarah k wrote:
> dear users,
>  
> I want to use Nitrogen as my solvent. How can I prepare the box and 
> compile the *.gro file? Please, guide me in detail. Thanks in advance!
>  

Make a coordinate file for a single N2 molecule (should be really easy) and use 
either genconf -nbox or genbox -ci -nmol to create the solvent box, then 
equilibrate.

-Justin

> Regards,
> Fatemeh Keshavarz
> 

-- 
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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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