[gmx-users] (no subject)

[Justin A. Lemkul]

Nilesh Dhumal wrote:
> Hello,
> 
> I want to simulate system with 128 ionic liquids (128 cation+128 anion).
> 
> I have made a pdb file with a single ionic liquids ion pairs.
> 
> How can I genrate 128 ion pairs using single ion pair .pdb file.
> 
> 

You can use genconf -nbox to generate a grid of replicates, but this 
artificially ordered system will need an extremely long equilibration time.  You 
can induce some randomness to the system with genconf -rot.

-Justin

-- 
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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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