Re: sander,ntt=5

From: David A. Case <>
Date: Fri, 4 Jul 2003 10:13:21 -0700

On Fri, Jul 04, 2003, Monika Fuxreiter wrote:
> We just noticed that the separate solute-solvent temperature
> scaling is not available for SANDER in Amber 7. We would like to inquire
> what is the reason of this, whether you have experience that ntt=1 is good
> enough, or if there is any way to use ntt=5 in sander. (in Gibbs it is
> still available). Thanks for your answer.

The developers did not feel that separate coupling was required, and it was
increasingly difficult to maintain the old code that tried to figure out what
was "solvent" and what was "solute". It would not be hard to re-introduce a
facility for two heat baths, if that is desired. Take a look at the code
for LES simulations, where separate temperature couplings are implemented.


David A. Case                     |  e-mail:
Dept. of Molecular Biology, TPC15 |  fax:          +1-858-784-8896
The Scripps Research Institute    |  phone:        +1-858-784-9768
10550 N. Torrey Pines Rd.         |  home page:                   
La Jolla CA 92037  USA            |
Received on Fri Jul 04 2003 - 18:53:00 PDT
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