Hi David,
That's good to know actually- I assumed only the steepest descent portion
would've been less changed since it's a 'simpler' concept, so I can re-add
CG to the mix.
Best,
Kenneth
On Wed, Dec 16, 2020 at 9:17 AM David A Case <david.case.rutgers.edu> wrote:
> On Tue, Dec 15, 2020, Kenneth Huang wrote:
> >
> >I'm having something of a debate about whether the minimization procedure
> >in what was shipped in Amber 4 (assuming done in sander?) would be
> >comperable to minimization in contemporary Amber (specifically sander in
> >Amber 16,18, 20) builds given the same setup, parameters, etc. Given
> sander
> >is one of the older parts of Amber, my thought is that it shouldn't have
> >changed much?
>
> FWIW, the conjugate gradient routines are among the oldest pieces of
> code in Amber, so it is likely that the performance is unchanged.
>
> Aside: users of current Amber versions are encouraged to use ntmin=3 to
> get better minimization. Just be sure to turn off SHAKE!
>
> ....dac
>
>
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Received on Wed Dec 16 2020 - 09:30:02 PST
