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: case_at_scripps.edu
Dept. of Molecular Biology, TPC15 | fax: +1-858-784-8896
The Scripps Research Institute | phone: +1-858-784-9768
10550 N. Torrey Pines Rd. | WWW:
La Jolla CA 92037 USA | http://www.scripps.edu/case
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Received on Fri Feb 11 2000 - 09:54:44 PST
