[gmx-users] (no subject)

Justin A. Lemkul jalemkul at vt.edu
Wed Aug 10 16:30:04 CEST 2011

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 A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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