Re: OWFEG and other AMBER 6.0 manual issues

From: David Case <>
Date: Fri 11 Feb 2000 09:54:44 -0800

On Fri, Feb 11, 2000, CRAIG ANTHONY MARHEF wrote:
> The AMBER 6.0 manual for sander_classic says that the OWFEG method has been
> implemented yet there is no section in the manual describing it's use.
> Is OWFEG not implemented as of yet or is this an oversight in the
> documentation?

It is implemented (see the lg*.f files), but not yet documented. We are
aware of this, but don't have any real time scale for remedying it.

> Is NSNB still an option in the 6.0 version of sander?

Only in a "deprecated mode": see the discussion of NBFLAG on p. 147. In
general, users should not need to set nsnb any more: list updates are
generated automatically as needed.

> I assume that sander 6.0 does not include separate solute solvent temperature
> coupling as in sander_classic. Is this true? If so then tautp is for the
> system and not only the "SOLUTE" correct?

Right: The discussion of TAUTP on p. 141 should begin "Time constant for
heat bath coupling for the system."

Thanks for your input!

...dave case

David A. Case                     |  e-mail:
Dept. of Molecular Biology, TPC15 |  fax:          +1-858-784-8896
The Scripps Research Institute    |  phone:        +1-858-784-9768
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Received on Fri Feb 11 2000 - 09:54:44 PST
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