AMBER Archive (2002)

Subject: Re: problem in PME

From: David A. Case (case_at_scripps.edu)
Date: Tue Nov 12 2002 - 17:16:52 CST

On Tue, Nov 12, 2002, Kristina Furse wrote:

> >Setting ntb=1 implies you have a periodic simulation, not a vacuum. My
> >recollection was that we also recommended using sander_classic for vacuum
> >calculations in Amber 6. You can get things to work in sander (check the
> >instructions or the mail archives carefully), but this was less efficient
> >than running the calculation with sander_classic.
>
> Does the same hold true for sander in Amber 7? Would it be better to continue
> using sander_classic in Amber 6 for vacuum calculations?
>

Sander7 should be nearly as good as sander_classic (amber6) for vacuum
simulations. However, there is no particular reason to change (for most
types of studies) if you are satisfied with sander_classic.

..hope this helps...dac 

-- 

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David A. Case                     |  e-mail:      case_at_scripps.edu
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