From: Mark M Huntress (markmh_at_bgsu.edu)
Date: Mon Mar 01 2010 - 09:57:35 CST
I am curious, I am trying to set nonbondedFreq and fullElectFrequency. The manual says this:
– nonbondedFreq: speciﬁes in number of time steps how often
nonbonded interactions should be calculated. It is useful for
saving computational time.
– fullElectFrequency: speciﬁes in number of time steps how of-
ten full electrostatic interactions should be calculated.
what exactly is the difference between these two? Are the interactions of atomic point charges included in the nonbonded interactions?
I mean, what all is calculated in non-bonded?
If I am running MD just to get a realistic solvent configuration, with TIP3P waters, would nonbondedfreq =2 and fullelectfreq = 4 be appropriate or should I make the calculations more frequent?
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