AMBER Archive (2004)

Subject: Re: AMBER: nrespa=2

From: David A. Case (case_at_scripps.edu)
Date: Tue Dec 21 2004 - 09:52:53 CST

On Tue, Dec 21, 2004, Marsita M wrote:
>
> is it okay to use nrespa=2 for vacuo simulation using distance dependent
> dielectric constant?

As the manual implies (p. 103) nrespa will have no effect on vacuum
simulations.

>
> starting energy for MD (Nstep=0) = 6624 kcal/mol
> final energy after minimization = -3.2678E+03 kcal/mol
>
> how come they are so hugely different?
> for the minimization, i used constant dielectric with dielc=1
> and for the MD, i used distance dependent dielectric, dielc=4, thats the
> only difference between the runs, is is because of different types of
> dielectric being used?

It probably is because of the different electrostatic model. You can look at
the components of the energy and see if anything besides the electrostatics
has changed.

...dac

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