On Wed, Feb 19, 2020, Frederico Henrique wrote:
>I've been using AMBER 12 in my research and all my input files have been
>created using this version of the software. Is there a difference between
>the input files from AMBER 12 to versions like 16 or 18? Because when
>I run those input files in a different version than 12 my heating gets
>weird and I'm affraid the trajectory file gets too.
There should be minimal differences, but some defaults have changed,
which may impact results.
Thing to do is to run a short (say 20 step) MD simulation with Amber12,
and then with Amber18, setting ntpr=1 so that you can look for
differences. If the changes are not obvious, you could then post the
short examples to the list, to see if someone here can figure out what
is going on.
...dac
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Received on Wed Feb 19 2020 - 12:30:01 PST
