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 - 06:30:06 PST
