On Sun, Jun 23, 2024, Javier Carmona Garcia via AMBER wrote:
>
>I was wondering about two aspects regarding amber's input structure and
>if they have any effect if not present in the newer versions of the
>program. More specifically, I was wondering about the space before & and /
>for the different namelists (also the two spaces before each keyword within
>each namelist that appear in several AMBER examples), and the commas after
>each keyword.
>
>I wanted to ask if the program requires this specific structure in all
>cases or if the need to include these things depends mainly on the compiler
>used. This question arises because I have been using input files which,
>although they include commas after each variable, they do not contain a
>first empty column (space before & and /) and (seemingly) worked fine,
>with AMBER reading properly all keywords. If I am not mistaken, I have
>read in the forum that the commas after each keyword (if they are written
>in different lines) may not be necessary depending on the compiler. Thus,
>apart from asking directly if that is the case, I wanted to know as well if
>that also applies for the spaces before & and /.
It does depend on the compiler, but any fairly recent compiler (i.e. less
than 20 years old) will not need a space in column 1, and will do OK with
either white space or commas between keyword/value pairs. Don't be afraid
to experiment -- you will get an error if the program has trouble reading
your input. Also, the input values are written to mdout, so you can check
there if you have any concerns.
...dac
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Received on Sun Jun 23 2024 - 11:00:02 PDT
