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
--
========================================
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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