Hi Hunter,
The units are exactly the same as those in the mdout file - the
process_mdout.pl script doesn't do any processing of the values, it simply
finds them in mdout and routes them to the correct summary file. Therefore
the units should indeed be kcal/mol for energy and picoseconds for time.
All the best
Ross
On 7/8/13 3:13 PM, "Hunter Brown" <bassoongoon.earthlink.net> wrote:
>Hello. Just a quick question. Could someone point me in the direction of
>where to find the units of the numbers in the summary files produced by
>process_mdout.perl. My summary.EPTOT file, seems to have time units of
>picoseconds, and I am not sure what the potential energy units are, but I
>am pretty sure they are NOT kcal/mol. Anyways, some guidance would be
>helpful. I am trying to figure out what how I should label my graphs in
>gnuplot!
>
>
>
>Best wishes,
>
>-Hunter
>
>Hunter Brown
>Bassoonist, Contrabassoonist, Composer, Chemical Engineering Major
>
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Received on Mon Jul 08 2013 - 15:30:04 PDT
