our not-very-extensive study shows that all of the thermodynamic
distributions that we've measured are within precision for 4fs vs 2fs, but
there is notably greater tendency to crash in high T parts of REMD at 4fs.
On Wed, Mar 12, 2014 at 3:17 PM, David A Case <case.biomaps.rutgers.edu>wrote:
> On Wed, Mar 12, 2014, Adrian Roitberg wrote:
>
> > I agree with Scott
> >
> > When we started looking into this, my idea was that either
> >
> > a. it breaks, so we say bad things about other programs
> > or
> > b. it works, so we gain a factor of 2 in speed..
> >
> > a.
>
> So, is the final "a." your initial, or your choice between the two
> alternatives listed above?
>
> Further, the "it works" might be true in a thermodynamic sense (==correctly
> samples the Botzmann distrbution), or might also be true in a kinetic sense
> (==rates of hopping among basins is roughly unchanged as well).
>
> ...dac
>
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Received on Wed Mar 12 2014 - 12:30:03 PDT
