Re: [AMBER] implicit and explicit

From: Carlos Simmerling <>
Date: Sun, 4 Mar 2012 07:35:12 -0500

it's hard to say unless you can tell us more what you're trying to learn.
The best approach is to define a question or hypothesis, then carefully
design a simulation that will provide the info that you need. We can't help
with the design unless we know the goal.

On Tue, Feb 28, 2012 at 8:34 AM, amir abbasi <>wrote:

> Hi Every body!
> Is this a convenient way to do staged simulations(?):
> First Doing an implicit solvent simulation to find the most stable
> structure of a molecule then put this
> stable structure in explicit solvent to find the most stable structure in
> explicit solvent?
> in the other words,the last structure of implicit solvent simulation be
> the initial structure (as a good prediction)
> of explicit solvent simulations?
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Received on Sun Mar 04 2012 - 05:00:02 PST
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