On Sat, Aug 11, 2007, Marc Baaden wrote:
>
> I wonder whether there is a preferred citation for using the Langevin
> thermostat in Amber. I can find vague references to three articles in
> the Amber9 manual [1], but it is not clear to me whether any one of those
> articles corresponds precisely to the implementation used in Amber.
>
> Thanks in advance,
> Marc Baaden
>
> [1] Refs. 68, 69, 70
See line 1109 of runmd.f in the sander subdirectory. The implementation
follows eq. 11 of the Loncharich, Brooks & Pastor paper.
....dac
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Received on Sun Aug 12 2007 - 06:08:09 PDT
