On Tue, Feb 16, 2010, bharat lakhani wrote:
> I want to minimise my system in explicit solvent(tip3p) with
> dielectric constat 4r.what parameters I need to consider
First, are you really sure you want to do this? Minimization in explicit
solvent is generally useful only as a prelude to MD. Many interactions (e.g.
solute-water hydrogen bonds, water-water hydrogen bonds) would be seriously
wrong with such a dielectric constant.
If you do want to push on, look for the "dielc" and "eedmeth" variables.
...regards...dac
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Received on Thu Feb 18 2010 - 05:00:06 PST
