On Mon, Sep 06, 2021, Dr. Anselm Horn wrote:
>
>The Amber21 manual lists and explains on p. 363 only two options for
>ntx, either 1 or 5.
>This first option may be used for the initial MD, the second for a restart.
>
>(In the earlier Amber12 manual, options 1-6 but not 7 are given.)
>I assume, since the standard for coordinate/velocity input and Amber's
>abilities to autodetect the type of input (ASCII/binary) changed over
>time, the ntx=7 option is probably outdated, although it still occurs on
>p. 397 in the Amber21 manual.
>
>But the Amber experts may want to chime in here.
Anselm is correct here: the ntx=7 option is outdated, and should no longer
be used.
>> ...it seems the problem is being encountered only with ntx = 7 on the
>> SANDER module of AMBER 18.
[Scott: can you look at fixing the manual? The sander/pmemd code, going
forward, should prohibit the use of ntx=7 (perhaps changing it to 5, with a
warning, so we don't break our outdated tutorials?)]
...thanks for the report....dac
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Received on Thu Sep 09 2021 - 09:00:03 PDT
