On Tue, Dec 29, 2015, Havva Mehralitabar wrote:
>
> I want to do grouping for energy decomposition. by the following input file
> I run the simulation but I do not know where I should see ( output file) it
> do the grouping ? or is it correct or not?
You are not requesting any sorts of restraints or energy decomposition, so
the group cards you are using are ignored. See section 31.3 in the
Amber 2015 Reference Manual for the most common ways of doing energy
decomposition.
Start *very* simply, (e.g. just two groups) and build experience as you
go. Since you are just reanalyzing an existing trajectory, you can try
lots of combinations to see if you are learning anything.
....dac
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Received on Tue Dec 29 2015 - 18:00:03 PST
