[gmx-users] Inserting small molecule into the solvated system
yesint4 at yahoo.com
Fri Jan 9 10:24:01 CET 2004
> It probably means that you first have your system
> with membrane and
> water. In this System, you insert your (small!)
> molecule first in a
> very unrealistic way: the atoms are bonded to each
> other, but have no
> non-bonded interactions with the system; that means,
> no charge, no vdW
> radius. Then you gradually increase the non-bonded
> terms until you have
> your 'real' molecule. After each increment of the
> non-bonded terms, you
> equilibrate your system.
> I hope this is a) correct and b) of some help.
Thanks, it sounds reasonable, but how to implement it?
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