> I am trying to get a radial distribution function using ptraj as it is
> included in AMBER7. The carnal style ptraj function is disabled (checked
> the actions.c file). How do I enable it? The if statement is as follows,
> if ( 0 ) , this means it is disabled, right?
> What variables do I need to put into the brackets of this if statement?
Either if (! 0) or better if ( 1 )
> The file this is in is actions.c in the ptraj folder, the routine starts
> in line 7417 and the particular statement is in line 7454. Is there
> anything else that I need to change, aside from the first line of the if
> statement?
The carnal output was disabled since it is not fully correct (in terms of
tailing behavior but the difference from standard RDF's is rather minimal)
and also since I was attempting to reduce the number of output files
produced to avoid confusing users. However, to compare to other carnal
outputs it is perfectly reasonable to enable it via setting if ( 1 ) in
the code...
--tom
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Received on Mon Aug 01 2005 - 22:53:01 PDT
