[gmx-users] Imidazolium ring opening during energy minimization
meena18s at yahoo.co.in
Thu Feb 19 08:21:35 CET 2015
Dear GROMACS users,
I am trying to simulate box of 1-ethyl-3-methylimidazolium ion (5-membered
ring with overall +1 charge) with its counter ion tetrafluoroborate.
I am using OPLS forcefield.
Partial charges and potential parameters have been taken from research
But during energy minimization 5-membered ring of all molecules of
imidazolium ion is getting opened by breaking a bond between N (attached
to ethyl group in ring) and C (attached to other C in ring)
Does anyone have a suggestion to help me with this problem?
*Ph. D. Research Scholar*
*Chem Engg Dept,*
*Institute of Chemical Technology*
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